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/Jo-95a84741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Jo-95a84741/inputs/seq.fa: 1 curr_seq: _CUGCCAUUCAAGAUGAAUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGCCAUUCAAGAUGAAUGGUA 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/Jo-95a84741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Jo-95a84741/inputs/seq.fa: 1 curr_seq: _CUGCCAUUCAAGAUGAAUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGCCAUUCAAGAUGAAUGGUA 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/Jo-95a84741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Jo-95a84741/inputs/seq.fa: 1 curr_seq: _CUGCCAUUCAAGAUGAAUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGCCAUUCAAGAUGAAUGGUA 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/Jo-95a84741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Jo-95a84741/inputs/seq.fa: 1 curr_seq: _CUGCCAUUCAAGAUGAAUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGCCAUUCAAGAUGAAUGGUA 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/Jo-95a84741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Jo-95a84741/inputs/seq.fa: 1 curr_seq: _CUGCCAUUCAAGAUGAAUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGCCAUUCAAGAUGAAUGGUA 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/Jo-95a84741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Jo-95a84741/inputs/seq.fa: 1 curr_seq: _CUGCCAUUCAAGAUGAAUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGCCAUUCAAGAUGAAUGGUA 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/Jo-95a84741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Jo-95a84741/inputs/seq.fa: 1 curr_seq: _CUGCCAUUCAAGAUGAAUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGCCAUUCAAGAUGAAUGGUA 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/Jo-95a84741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Jo-95a84741/inputs/seq.fa: 1 curr_seq: _CUGCCAUUCAAGAUGAAUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGCCAUUCAAGAUGAAUGGUA 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/Jo-95a84741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Jo-95a84741/inputs/seq.fa: 1 curr_seq: _CUGCCAUUCAAGAUGAAUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGCCAUUCAAGAUGAAUGGUA 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/Jo-95a84741/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Jo-95a84741/inputs/seq.fa: 1 curr_seq: _CUGCCAUUCAAGAUGAAUGGUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGCCAUUCAAGAUGAAUGGUA 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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: -82.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745135 (E_RNA) where: Base-Base interactions energy: -0.870 where: short stacking energy: -0.870 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -82.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745135 (E_RNA) where: Base-Base interactions energy: -0.870 where: short stacking energy: -0.870 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -82.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745135 (E_RNA) where: Base-Base interactions energy: -0.870 where: short stacking energy: -0.870 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -82.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745135 (E_RNA) where: Base-Base interactions energy: -0.870 where: short stacking energy: -0.870 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -82.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745135 (E_RNA) where: Base-Base interactions energy: -0.870 where: short stacking energy: -0.870 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -82.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745135 (E_RNA) where: Base-Base interactions energy: -0.870 where: short stacking energy: -0.870 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -82.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745135 (E_RNA) where: Base-Base interactions energy: -0.870 where: short stacking energy: -0.870 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -82.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745135 (E_RNA) where: Base-Base interactions energy: -0.870 where: short stacking energy: -0.870 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -82.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745135 (E_RNA) where: Base-Base interactions energy: -0.870 where: short stacking energy: -0.870 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -82.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.745135 (E_RNA) where: Base-Base interactions energy: -0.870 where: short stacking energy: -0.870 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -137.970395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.970395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.970395 (E_RNA) where: Base-Base interactions energy: -66.635 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.071 local terms energy: -71.264117 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -149.760581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.760581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.760581 (E_RNA) where: Base-Base interactions energy: -81.138 where: short stacking energy: -56.871 Base-Backbone interact. energy: -0.053 local terms energy: -68.568937 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -114.763723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.763723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.763723 (E_RNA) where: Base-Base interactions energy: -56.178 where: short stacking energy: -44.616 Base-Backbone interact. energy: -0.062 local terms energy: -58.523702 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -2.590 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -109.405452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.405452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.405452 (E_RNA) where: Base-Base interactions energy: -46.366 where: short stacking energy: -43.899 Base-Backbone interact. energy: 0.507 local terms energy: -63.546797 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -12.835 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -118.895015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.895015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.895015 (E_RNA) where: Base-Base interactions energy: -60.702 where: short stacking energy: -28.143 Base-Backbone interact. energy: 0.677 local terms energy: -58.869897 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -96.584569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.584569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.584569 (E_RNA) where: Base-Base interactions energy: -38.974 where: short stacking energy: -34.807 Base-Backbone interact. energy: -0.861 local terms energy: -56.749634 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -89.915681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.915681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.915681 (E_RNA) where: Base-Base interactions energy: -28.718 where: short stacking energy: -25.704 Base-Backbone interact. energy: -0.007 local terms energy: -61.190804 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -90.910383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.910383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.910383 (E_RNA) where: Base-Base interactions energy: -36.552 where: short stacking energy: -26.991 Base-Backbone interact. energy: -0.038 local terms energy: -54.320303 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -88.182302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.182302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.182302 (E_RNA) where: Base-Base interactions energy: -31.683 where: short stacking energy: -31.683 Base-Backbone interact. energy: -0.007 local terms energy: -56.492529 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -83.659784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.659784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.659784 (E_RNA) where: Base-Base interactions energy: -2.555 where: short stacking energy: -2.555 Base-Backbone interact. energy: -0.000 local terms energy: -81.104265 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -144.551509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.551509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.551509 (E_RNA) where: Base-Base interactions energy: -65.835 where: short stacking energy: -65.466 Base-Backbone interact. energy: -0.479 local terms energy: -78.237732 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -14.710 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: 3 Temperature: 0.950000 Total energy: -177.779199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.779199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.779199 (E_RNA) where: Base-Base interactions energy: -111.180 where: short stacking energy: -41.693 Base-Backbone interact. energy: 0.700 local terms energy: -67.298849 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -125.640356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.640356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.640356 (E_RNA) where: Base-Base interactions energy: -58.609 where: short stacking energy: -53.605 Base-Backbone interact. energy: -0.103 local terms energy: -66.927628 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -141.455589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.455589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.455589 (E_RNA) where: Base-Base interactions energy: -77.437 where: short stacking energy: -39.656 Base-Backbone interact. energy: -0.967 local terms energy: -63.050845 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -96.540545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.540545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.540545 (E_RNA) where: Base-Base interactions energy: -39.732 where: short stacking energy: -26.546 Base-Backbone interact. energy: -0.179 local terms energy: -56.628910 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -0.256 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -111.731504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.731504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.731504 (E_RNA) where: Base-Base interactions energy: -58.336 where: short stacking energy: -39.099 Base-Backbone interact. energy: -0.523 local terms energy: -52.872949 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: -4.526 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -94.558739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.558739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.558739 (E_RNA) where: Base-Base interactions energy: -38.312 where: short stacking energy: -37.145 Base-Backbone interact. energy: -0.007 local terms energy: -56.239947 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -86.264970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.264970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.264970 (E_RNA) where: Base-Base interactions energy: -29.600 where: short stacking energy: -28.021 Base-Backbone interact. energy: -0.528 local terms energy: -56.136116 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -7.737 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -86.412954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.412954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.412954 (E_RNA) where: Base-Base interactions energy: -26.193 where: short stacking energy: -26.193 Base-Backbone interact. energy: -0.262 local terms energy: -59.957907 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -85.429560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.429560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.429560 (E_RNA) where: Base-Base interactions energy: -45.217 where: short stacking energy: -21.669 Base-Backbone interact. energy: -0.282 local terms energy: -39.931422 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -201.027927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.027927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.027927 (E_RNA) where: Base-Base interactions energy: -123.197 where: short stacking energy: -66.752 Base-Backbone interact. energy: -0.001 local terms energy: -77.830312 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -17.638 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -161.531615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.531615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.531615 (E_RNA) where: Base-Base interactions energy: -91.005 where: short stacking energy: -44.234 Base-Backbone interact. energy: -1.083 local terms energy: -69.443541 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -154.967124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.967124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.967124 (E_RNA) where: Base-Base interactions energy: -89.413 where: short stacking energy: -52.706 Base-Backbone interact. energy: -0.364 local terms energy: -65.190198 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -157.245324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.245324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.245324 (E_RNA) where: Base-Base interactions energy: -93.008 where: short stacking energy: -43.690 Base-Backbone interact. energy: -0.629 local terms energy: -63.608587 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -141.982735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.982735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.982735 (E_RNA) where: Base-Base interactions energy: -88.143 where: short stacking energy: -39.039 Base-Backbone interact. energy: -0.037 local terms energy: -53.802361 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -100.889369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.889369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.889369 (E_RNA) where: Base-Base interactions energy: -43.071 where: short stacking energy: -31.085 Base-Backbone interact. energy: 0.248 local terms energy: -58.066240 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -8.570 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -81.459907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.459907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.459907 (E_RNA) where: Base-Base interactions energy: -26.397 where: short stacking energy: -25.435 Base-Backbone interact. energy: -1.000 local terms energy: -54.062284 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -92.450186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.450186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.450186 (E_RNA) where: Base-Base interactions energy: -41.820 where: short stacking energy: -38.889 Base-Backbone interact. energy: -0.055 local terms energy: -50.574615 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -2.130 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -70.831716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.831716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.831716 (E_RNA) where: Base-Base interactions energy: -19.010 where: short stacking energy: -19.010 Base-Backbone interact. energy: -0.060 local terms energy: -51.761326 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: 1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -75.596669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.596669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.596669 (E_RNA) where: Base-Base interactions energy: -25.121 where: short stacking energy: -15.064 Base-Backbone interact. energy: -0.220 local terms energy: -50.255875 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -225.174040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.174040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.174040 (E_RNA) where: Base-Base interactions energy: -153.779 where: short stacking energy: -73.896 Base-Backbone interact. energy: -0.377 local terms energy: -71.017759 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -16.791 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -167.027406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.027406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.027406 (E_RNA) where: Base-Base interactions energy: -90.197 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.270 local terms energy: -76.560473 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -12.943 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -195.348981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.348981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.348981 (E_RNA) where: Base-Base interactions energy: -126.717 where: short stacking energy: -55.688 Base-Backbone interact. energy: -0.637 local terms energy: -67.994604 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -166.721340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.721340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.721340 (E_RNA) where: Base-Base interactions energy: -101.249 where: short stacking energy: -47.759 Base-Backbone interact. energy: -0.539 local terms energy: -64.933861 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -162.450163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.450163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.450163 (E_RNA) where: Base-Base interactions energy: -91.950 where: short stacking energy: -40.135 Base-Backbone interact. energy: -0.213 local terms energy: -70.286835 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -11.966 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -92.033833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.033833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.033833 (E_RNA) where: Base-Base interactions energy: -27.642 where: short stacking energy: -26.762 Base-Backbone interact. energy: -0.912 local terms energy: -63.479676 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -4.176 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -101.626284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.626284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.626284 (E_RNA) where: Base-Base interactions energy: -54.359 where: short stacking energy: -46.454 Base-Backbone interact. energy: -0.278 local terms energy: -46.989023 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -86.716776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.716776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.716776 (E_RNA) where: Base-Base interactions energy: -32.181 where: short stacking energy: -30.834 Base-Backbone interact. energy: -1.090 local terms energy: -53.446027 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -84.318647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.318647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.318647 (E_RNA) where: Base-Base interactions energy: -26.237 where: short stacking energy: -26.237 Base-Backbone interact. energy: -0.254 local terms energy: -57.828253 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -73.242077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.242077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.242077 (E_RNA) where: Base-Base interactions energy: -18.807 where: short stacking energy: -18.807 Base-Backbone interact. energy: -0.206 local terms energy: -54.229791 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -229.111792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.111792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.111792 (E_RNA) where: Base-Base interactions energy: -163.122 where: short stacking energy: -64.724 Base-Backbone interact. energy: -1.125 local terms energy: -64.865147 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -12.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -207.344320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.344320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.344320 (E_RNA) where: Base-Base interactions energy: -133.504 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.034 local terms energy: -73.805876 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -165.372323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.372323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.372323 (E_RNA) where: Base-Base interactions energy: -100.375 where: short stacking energy: -50.915 Base-Backbone interact. energy: -0.686 local terms energy: -64.311455 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -6.419 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -186.926508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.926508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.926508 (E_RNA) where: Base-Base interactions energy: -130.263 where: short stacking energy: -58.630 Base-Backbone interact. energy: 0.276 local terms energy: -56.939328 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -168.164163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.164163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.164163 (E_RNA) where: Base-Base interactions energy: -100.330 where: short stacking energy: -49.537 Base-Backbone interact. energy: -0.173 local terms energy: -67.660337 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -92.071799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.071799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.071799 (E_RNA) where: Base-Base interactions energy: -35.685 where: short stacking energy: -35.685 Base-Backbone interact. energy: -0.176 local terms energy: -56.210816 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -11.970 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: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -106.246985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.246985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.246985 (E_RNA) where: Base-Base interactions energy: -45.821 where: short stacking energy: -42.625 Base-Backbone interact. energy: -0.237 local terms energy: -60.188177 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -104.941664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.941664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.941664 (E_RNA) where: Base-Base interactions energy: -55.759 where: short stacking energy: -23.199 Base-Backbone interact. energy: -0.563 local terms energy: -48.620129 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: 2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -77.539178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.539178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.539178 (E_RNA) where: Base-Base interactions energy: -28.717 where: short stacking energy: -28.110 Base-Backbone interact. energy: 0.305 local terms energy: -49.126930 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -75.912314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.912314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.912314 (E_RNA) where: Base-Base interactions energy: -27.236 where: short stacking energy: -26.385 Base-Backbone interact. energy: -0.392 local terms energy: -48.284131 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -233.544814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.544814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.544814 (E_RNA) where: Base-Base interactions energy: -161.804 where: short stacking energy: -66.410 Base-Backbone interact. energy: -1.110 local terms energy: -70.630387 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -190.449407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.449407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.449407 (E_RNA) where: Base-Base interactions energy: -117.401 where: short stacking energy: -57.781 Base-Backbone interact. energy: 1.329 local terms energy: -74.377110 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -14.921 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: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -177.977948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.977948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.977948 (E_RNA) where: Base-Base interactions energy: -116.855 where: short stacking energy: -41.339 Base-Backbone interact. energy: -0.529 local terms energy: -60.594215 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -189.778454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.778454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.778454 (E_RNA) where: Base-Base interactions energy: -124.408 where: short stacking energy: -55.517 Base-Backbone interact. energy: -0.005 local terms energy: -65.364751 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -8.512 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -181.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.700429 (E_RNA) where: Base-Base interactions energy: -108.426 where: short stacking energy: -54.075 Base-Backbone interact. energy: -0.007 local terms energy: -73.267956 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -20.639 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: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -114.194622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.194622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.194622 (E_RNA) where: Base-Base interactions energy: -50.604 where: short stacking energy: -39.670 Base-Backbone interact. energy: -0.027 local terms energy: -63.563263 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -93.929605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.929605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.929605 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -34.286 Base-Backbone interact. energy: 0.315 local terms energy: -56.102961 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -82.381019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.381019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.381019 (E_RNA) where: Base-Base interactions energy: -26.840 where: short stacking energy: -14.936 Base-Backbone interact. energy: 2.990 local terms energy: -58.531062 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -12.990 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -84.320304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.320304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.320304 (E_RNA) where: Base-Base interactions energy: -32.947 where: short stacking energy: -31.363 Base-Backbone interact. energy: -0.059 local terms energy: -51.314574 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -3.470 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -80.552148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.552148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.552148 (E_RNA) where: Base-Base interactions energy: -29.178 where: short stacking energy: -23.109 Base-Backbone interact. energy: -0.149 local terms energy: -51.225154 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -254.897265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.897265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.897265 (E_RNA) where: Base-Base interactions energy: -175.436 where: short stacking energy: -69.833 Base-Backbone interact. energy: -0.086 local terms energy: -79.374646 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -181.250278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.250278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.250278 (E_RNA) where: Base-Base interactions energy: -111.939 where: short stacking energy: -50.329 Base-Backbone interact. energy: -0.022 local terms energy: -69.289085 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -13.385 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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -213.141880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.141880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.141880 (E_RNA) where: Base-Base interactions energy: -149.905 where: short stacking energy: -57.821 Base-Backbone interact. energy: -0.192 local terms energy: -63.044677 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -120.844877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.844877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.844877 (E_RNA) where: Base-Base interactions energy: -59.523 where: short stacking energy: -45.938 Base-Backbone interact. energy: -0.145 local terms energy: -61.176828 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -10.613 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: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -123.447208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.447208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.447208 (E_RNA) where: Base-Base interactions energy: -62.672 where: short stacking energy: -38.248 Base-Backbone interact. energy: -0.565 local terms energy: -60.209447 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -185.069429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.069429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.069429 (E_RNA) where: Base-Base interactions energy: -109.708 where: short stacking energy: -47.678 Base-Backbone interact. energy: -0.004 local terms energy: -75.357036 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -86.599910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.599910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.599910 (E_RNA) where: Base-Base interactions energy: -31.000 where: short stacking energy: -20.537 Base-Backbone interact. energy: -0.173 local terms energy: -55.426664 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -90.545770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.545770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.545770 (E_RNA) where: Base-Base interactions energy: -34.166 where: short stacking energy: -27.330 Base-Backbone interact. energy: 0.732 local terms energy: -57.111776 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -5.897 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -80.516163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.516163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.516163 (E_RNA) where: Base-Base interactions energy: -32.363 where: short stacking energy: -26.410 Base-Backbone interact. energy: -0.108 local terms energy: -48.045500 where: bonds (distance) C4'-P energy: -8.206 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -10.410 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: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -74.124361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.124361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.124361 (E_RNA) where: Base-Base interactions energy: -27.592 where: short stacking energy: -27.592 Base-Backbone interact. energy: -0.247 local terms energy: -46.285839 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -246.905099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.905099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.905099 (E_RNA) where: Base-Base interactions energy: -170.956 where: short stacking energy: -66.692 Base-Backbone interact. energy: -0.002 local terms energy: -75.946429 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -260.064608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.064608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.064608 (E_RNA) where: Base-Base interactions energy: -180.968 where: short stacking energy: -65.246 Base-Backbone interact. energy: 0.166 local terms energy: -79.262241 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -162.726025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.726025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.726025 (E_RNA) where: Base-Base interactions energy: -95.453 where: short stacking energy: -50.242 Base-Backbone interact. energy: -0.020 local terms energy: -67.253846 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -7.913 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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -109.425829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.425829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.425829 (E_RNA) where: Base-Base interactions energy: -42.600 where: short stacking energy: -38.157 Base-Backbone interact. energy: -0.315 local terms energy: -66.510302 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -110.578241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.578241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.578241 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -28.947 Base-Backbone interact. energy: -0.774 local terms energy: -54.343578 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -10.524 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -4.330 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: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -162.985045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.985045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.985045 (E_RNA) where: Base-Base interactions energy: -100.448 where: short stacking energy: -40.629 Base-Backbone interact. energy: -0.022 local terms energy: -62.514550 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -86.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.927383 (E_RNA) where: Base-Base interactions energy: -31.636 where: short stacking energy: -26.897 Base-Backbone interact. energy: -0.218 local terms energy: -55.073359 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -78.457868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.457868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.457868 (E_RNA) where: Base-Base interactions energy: -31.337 where: short stacking energy: -22.353 Base-Backbone interact. energy: 0.179 local terms energy: -47.299983 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -6.799 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -82.070996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070996 (E_RNA) where: Base-Base interactions energy: -33.264 where: short stacking energy: -33.364 Base-Backbone interact. energy: -0.147 local terms energy: -48.659695 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -4.629 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: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -77.942833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.942833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.942833 (E_RNA) where: Base-Base interactions energy: -32.597 where: short stacking energy: -23.571 Base-Backbone interact. energy: -0.135 local terms energy: -45.210097 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -263.163417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.163417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.163417 (E_RNA) where: Base-Base interactions energy: -181.471 where: short stacking energy: -65.579 Base-Backbone interact. energy: 0.599 local terms energy: -82.291712 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -249.538350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.538350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.538350 (E_RNA) where: Base-Base interactions energy: -178.450 where: short stacking energy: -71.360 Base-Backbone interact. energy: -0.339 local terms energy: -70.750188 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -168.600126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.600126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.600126 (E_RNA) where: Base-Base interactions energy: -96.746 where: short stacking energy: -49.123 Base-Backbone interact. energy: -0.696 local terms energy: -71.157969 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -135.263932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.263932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.263932 (E_RNA) where: Base-Base interactions energy: -71.967 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.801 local terms energy: -62.496318 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -9.330 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: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -178.461706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.461706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.461706 (E_RNA) where: Base-Base interactions energy: -114.620 where: short stacking energy: -53.695 Base-Backbone interact. energy: 1.371 local terms energy: -65.212628 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -4.826 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: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -98.003525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.003525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.003525 (E_RNA) where: Base-Base interactions energy: -45.477 where: short stacking energy: -35.815 Base-Backbone interact. energy: 0.075 local terms energy: -52.601613 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -93.708977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.708977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.708977 (E_RNA) where: Base-Base interactions energy: -45.494 where: short stacking energy: -19.436 Base-Backbone interact. energy: -0.168 local terms energy: -48.046163 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: 1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -84.940354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.940354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.940354 (E_RNA) where: Base-Base interactions energy: -26.369 where: short stacking energy: -26.369 Base-Backbone interact. energy: -0.200 local terms energy: -58.371445 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -12.856 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -82.338502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.338502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.338502 (E_RNA) where: Base-Base interactions energy: -26.244 where: short stacking energy: -25.356 Base-Backbone interact. energy: -0.254 local terms energy: -55.840074 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -81.003740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.003740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.003740 (E_RNA) where: Base-Base interactions energy: -26.005 where: short stacking energy: -22.779 Base-Backbone interact. energy: -0.307 local terms energy: -54.691630 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -10.833 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -268.922765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.922765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.922765 (E_RNA) where: Base-Base interactions energy: -193.107 where: short stacking energy: -65.457 Base-Backbone interact. energy: -0.072 local terms energy: -75.742997 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -256.226020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.226020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.226020 (E_RNA) where: Base-Base interactions energy: -180.666 where: short stacking energy: -69.334 Base-Backbone interact. energy: -0.290 local terms energy: -75.270036 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -171.576468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.576468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.576468 (E_RNA) where: Base-Base interactions energy: -97.647 where: short stacking energy: -54.985 Base-Backbone interact. energy: -0.240 local terms energy: -73.688881 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -16.691 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: 11 Temperature: 1.050000 Total energy: -190.001607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.001607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.001607 (E_RNA) where: Base-Base interactions energy: -120.448 where: short stacking energy: -45.034 Base-Backbone interact. energy: -0.226 local terms energy: -69.327537 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -178.729201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.729201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.729201 (E_RNA) where: Base-Base interactions energy: -102.001 where: short stacking energy: -58.733 Base-Backbone interact. energy: -0.091 local terms energy: -76.636268 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -94.795523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.795523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.795523 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -26.714 Base-Backbone interact. energy: -1.324 local terms energy: -53.088457 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -1.077 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: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -95.540802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.540802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.540802 (E_RNA) where: Base-Base interactions energy: -36.404 where: short stacking energy: -36.404 Base-Backbone interact. energy: -0.841 local terms energy: -58.296339 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -76.176139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.176139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.176139 (E_RNA) where: Base-Base interactions energy: -21.485 where: short stacking energy: -19.633 Base-Backbone interact. energy: -0.258 local terms energy: -54.433211 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -10.698 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -75.507246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.507246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.507246 (E_RNA) where: Base-Base interactions energy: -40.006 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.298 local terms energy: -35.203060 where: bonds (distance) C4'-P energy: -9.294 bonds (distance) P-C4' energy: -10.188 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: 1.196 tors. eta vs tors. theta energy: -5.477 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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -68.530481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.530481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.530481 (E_RNA) where: Base-Base interactions energy: -22.250 where: short stacking energy: -12.116 Base-Backbone interact. energy: 1.926 local terms energy: -48.206216 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: 1.512 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -263.127366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.127366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.127366 (E_RNA) where: Base-Base interactions energy: -186.876 where: short stacking energy: -68.688 Base-Backbone interact. energy: -0.130 local terms energy: -76.121353 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -253.242742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.242742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.242742 (E_RNA) where: Base-Base interactions energy: -179.573 where: short stacking energy: -70.855 Base-Backbone interact. energy: -0.009 local terms energy: -73.660050 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -223.148735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.148735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.148735 (E_RNA) where: Base-Base interactions energy: -146.553 where: short stacking energy: -58.363 Base-Backbone interact. energy: -1.245 local terms energy: -75.351631 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -15.726 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: 12 Temperature: 1.050000 Total energy: -143.884780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.884780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.884780 (E_RNA) where: Base-Base interactions energy: -88.007 where: short stacking energy: -40.070 Base-Backbone interact. energy: -0.257 local terms energy: -55.620540 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -167.753729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.753729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.753729 (E_RNA) where: Base-Base interactions energy: -100.999 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.004 local terms energy: -66.751367 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -101.381621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.381621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.381621 (E_RNA) where: Base-Base interactions energy: -45.468 where: short stacking energy: -33.726 Base-Backbone interact. energy: -0.254 local terms energy: -55.659514 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -96.648557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.648557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.648557 (E_RNA) where: Base-Base interactions energy: -39.819 where: short stacking energy: -31.159 Base-Backbone interact. energy: -0.085 local terms energy: -56.744333 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -4.682 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -87.105247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.105247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.105247 (E_RNA) where: Base-Base interactions energy: -30.861 where: short stacking energy: -30.330 Base-Backbone interact. energy: -0.196 local terms energy: -56.048072 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -85.849323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.849323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.849323 (E_RNA) where: Base-Base interactions energy: -30.761 where: short stacking energy: -26.061 Base-Backbone interact. energy: -0.277 local terms energy: -54.811896 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -81.372200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.372200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.372200 (E_RNA) where: Base-Base interactions energy: -31.278 where: short stacking energy: -26.771 Base-Backbone interact. energy: -0.413 local terms energy: -49.681617 where: bonds (distance) C4'-P energy: -6.890 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -255.768636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.768636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.768636 (E_RNA) where: Base-Base interactions energy: -185.919 where: short stacking energy: -65.056 Base-Backbone interact. energy: 0.706 local terms energy: -70.555588 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -259.887205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.887205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.887205 (E_RNA) where: Base-Base interactions energy: -186.775 where: short stacking energy: -74.777 Base-Backbone interact. energy: -0.020 local terms energy: -73.091858 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -224.025725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.025725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.025725 (E_RNA) where: Base-Base interactions energy: -143.302 where: short stacking energy: -61.115 Base-Backbone interact. energy: -0.137 local terms energy: -80.587419 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -18.899 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: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -155.733392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.733392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.733392 (E_RNA) where: Base-Base interactions energy: -91.960 where: short stacking energy: -45.837 Base-Backbone interact. energy: 0.428 local terms energy: -64.201310 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -153.198229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.198229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.198229 (E_RNA) where: Base-Base interactions energy: -91.201 where: short stacking energy: -49.011 Base-Backbone interact. energy: -0.152 local terms energy: -61.844638 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -13.210 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: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -95.139353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.139353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.139353 (E_RNA) where: Base-Base interactions energy: -45.770 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.464 local terms energy: -48.905418 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -98.329017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.329017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.329017 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -30.163 Base-Backbone interact. energy: -0.090 local terms energy: -57.155410 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -90.695241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.695241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.695241 (E_RNA) where: Base-Base interactions energy: -34.816 where: short stacking energy: -31.646 Base-Backbone interact. energy: -0.004 local terms energy: -55.874389 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -10.582 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: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -86.037509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.037509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.037509 (E_RNA) where: Base-Base interactions energy: -32.799 where: short stacking energy: -32.799 Base-Backbone interact. energy: 0.418 local terms energy: -53.656997 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -78.981506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.981506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.981506 (E_RNA) where: Base-Base interactions energy: -27.292 where: short stacking energy: -17.174 Base-Backbone interact. energy: -0.039 local terms energy: -51.650513 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -261.840119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.840119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.840119 (E_RNA) where: Base-Base interactions energy: -183.832 where: short stacking energy: -63.368 Base-Backbone interact. energy: -0.281 local terms energy: -77.727903 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -252.805319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.805319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.805319 (E_RNA) where: Base-Base interactions energy: -181.637 where: short stacking energy: -73.307 Base-Backbone interact. energy: -0.696 local terms energy: -70.472061 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -231.545745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.545745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.545745 (E_RNA) where: Base-Base interactions energy: -149.774 where: short stacking energy: -66.957 Base-Backbone interact. energy: -0.690 local terms energy: -81.081684 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -153.615562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.615562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.615562 (E_RNA) where: Base-Base interactions energy: -86.511 where: short stacking energy: -44.626 Base-Backbone interact. energy: 1.087 local terms energy: -68.191476 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -106.099239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.099239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.099239 (E_RNA) where: Base-Base interactions energy: -60.469 where: short stacking energy: -45.142 Base-Backbone interact. energy: -0.674 local terms energy: -44.955956 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -141.387479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.387479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.387479 (E_RNA) where: Base-Base interactions energy: -78.472 where: short stacking energy: -44.145 Base-Backbone interact. energy: -0.744 local terms energy: -62.171606 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -94.028722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.028722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.028722 (E_RNA) where: Base-Base interactions energy: -35.852 where: short stacking energy: -34.265 Base-Backbone interact. energy: -0.068 local terms energy: -58.108542 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -83.232437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.232437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.232437 (E_RNA) where: Base-Base interactions energy: -27.077 where: short stacking energy: -25.361 Base-Backbone interact. energy: -0.121 local terms energy: -56.034174 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -80.023232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.023232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.023232 (E_RNA) where: Base-Base interactions energy: -34.178 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.033 local terms energy: -45.812260 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -7.798 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -80.404181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.404181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.404181 (E_RNA) where: Base-Base interactions energy: -27.168 where: short stacking energy: -27.168 Base-Backbone interact. energy: 0.781 local terms energy: -54.017178 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -6.928 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: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -266.007531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.007531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.007531 (E_RNA) where: Base-Base interactions energy: -190.324 where: short stacking energy: -66.741 Base-Backbone interact. energy: -0.214 local terms energy: -75.469437 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -252.632480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.632480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.632480 (E_RNA) where: Base-Base interactions energy: -176.459 where: short stacking energy: -71.543 Base-Backbone interact. energy: -0.165 local terms energy: -76.008715 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -227.857304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.857304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.857304 (E_RNA) where: Base-Base interactions energy: -159.098 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.246 local terms energy: -68.513242 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -165.064462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.064462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.064462 (E_RNA) where: Base-Base interactions energy: -99.633 where: short stacking energy: -57.483 Base-Backbone interact. energy: -0.071 local terms energy: -65.361141 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -123.870390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.870390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.870390 (E_RNA) where: Base-Base interactions energy: -66.941 where: short stacking energy: -39.777 Base-Backbone interact. energy: -0.218 local terms energy: -56.711943 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -158.347280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.347280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.347280 (E_RNA) where: Base-Base interactions energy: -95.446 where: short stacking energy: -48.497 Base-Backbone interact. energy: 0.201 local terms energy: -63.102099 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -105.255408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.255408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.255408 (E_RNA) where: Base-Base interactions energy: -42.587 where: short stacking energy: -42.587 Base-Backbone interact. energy: -0.216 local terms energy: -62.452225 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -85.992641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.992641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.992641 (E_RNA) where: Base-Base interactions energy: -28.779 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.130 local terms energy: -57.084025 where: bonds (distance) C4'-P energy: -8.907 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -6.335 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -80.543828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.543828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.543828 (E_RNA) where: Base-Base interactions energy: -24.679 where: short stacking energy: -24.679 Base-Backbone interact. energy: 0.967 local terms energy: -56.832044 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -79.970182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.970182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.970182 (E_RNA) where: Base-Base interactions energy: -28.275 where: short stacking energy: -23.538 Base-Backbone interact. energy: -0.417 local terms energy: -51.277692 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -265.989268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.989268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.989268 (E_RNA) where: Base-Base interactions energy: -189.117 where: short stacking energy: -68.722 Base-Backbone interact. energy: -0.859 local terms energy: -76.013053 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -256.667116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.667116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.667116 (E_RNA) where: Base-Base interactions energy: -182.479 where: short stacking energy: -72.574 Base-Backbone interact. energy: -0.001 local terms energy: -74.187212 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -18.975 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -227.416325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416325 (E_RNA) where: Base-Base interactions energy: -148.987 where: short stacking energy: -65.912 Base-Backbone interact. energy: -0.209 local terms energy: -78.219963 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -179.879775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.879775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.879775 (E_RNA) where: Base-Base interactions energy: -108.377 where: short stacking energy: -60.810 Base-Backbone interact. energy: -0.037 local terms energy: -71.465867 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -10.815 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -147.293263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.293263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.293263 (E_RNA) where: Base-Base interactions energy: -84.973 where: short stacking energy: -45.528 Base-Backbone interact. energy: 1.348 local terms energy: -63.668223 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -152.097253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.097253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.097253 (E_RNA) where: Base-Base interactions energy: -92.195 where: short stacking energy: -46.280 Base-Backbone interact. energy: -0.631 local terms energy: -59.270797 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -82.473756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.473756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.473756 (E_RNA) where: Base-Base interactions energy: -29.789 where: short stacking energy: -29.728 Base-Backbone interact. energy: -0.067 local terms energy: -52.617454 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -91.628298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.628298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.628298 (E_RNA) where: Base-Base interactions energy: -47.054 where: short stacking energy: -39.185 Base-Backbone interact. energy: 0.972 local terms energy: -45.546617 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -86.626322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.626322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.626322 (E_RNA) where: Base-Base interactions energy: -28.453 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.003 local terms energy: -58.170409 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -74.797988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.797988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.797988 (E_RNA) where: Base-Base interactions energy: -21.719 where: short stacking energy: -21.719 Base-Backbone interact. energy: -0.211 local terms energy: -52.868170 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -5.069 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: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -265.426304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.426304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.426304 (E_RNA) where: Base-Base interactions energy: -195.433 where: short stacking energy: -69.634 Base-Backbone interact. energy: -0.327 local terms energy: -69.666335 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -251.808161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.808161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.808161 (E_RNA) where: Base-Base interactions energy: -185.218 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.623 local terms energy: -65.967495 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -233.021730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.021730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.021730 (E_RNA) where: Base-Base interactions energy: -156.103 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.243 local terms energy: -76.675698 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -170.773181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.773181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.773181 (E_RNA) where: Base-Base interactions energy: -102.405 where: short stacking energy: -42.011 Base-Backbone interact. energy: -0.393 local terms energy: -67.974414 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -162.503904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.503904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.503904 (E_RNA) where: Base-Base interactions energy: -97.060 where: short stacking energy: -50.425 Base-Backbone interact. energy: -0.254 local terms energy: -65.189935 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -151.465165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.465165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.465165 (E_RNA) where: Base-Base interactions energy: -87.068 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.111 local terms energy: -64.286645 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -97.588145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.588145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.588145 (E_RNA) where: Base-Base interactions energy: -39.942 where: short stacking energy: -29.829 Base-Backbone interact. energy: -0.185 local terms energy: -57.460730 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -7.105 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -79.856461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.856461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.856461 (E_RNA) where: Base-Base interactions energy: -28.377 where: short stacking energy: -23.129 Base-Backbone interact. energy: -0.089 local terms energy: -51.390490 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -81.757067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.757067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.757067 (E_RNA) where: Base-Base interactions energy: -31.437 where: short stacking energy: -25.558 Base-Backbone interact. energy: -0.121 local terms energy: -50.199730 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -9.739 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -86.705409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.705409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.705409 (E_RNA) where: Base-Base interactions energy: -29.311 where: short stacking energy: -18.418 Base-Backbone interact. energy: 0.231 local terms energy: -57.624679 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -264.959225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.959225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.959225 (E_RNA) where: Base-Base interactions energy: -192.202 where: short stacking energy: -70.483 Base-Backbone interact. energy: -0.181 local terms energy: -72.575592 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -250.798943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.798943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.798943 (E_RNA) where: Base-Base interactions energy: -174.983 where: short stacking energy: -71.716 Base-Backbone interact. energy: -0.001 local terms energy: -75.815566 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -22.064 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -230.295919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.295919 (E_RNA) where: Base-Base interactions energy: -149.527 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.002 local terms energy: -80.766551 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -157.159384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.159384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.159384 (E_RNA) where: Base-Base interactions energy: -91.243 where: short stacking energy: -43.070 Base-Backbone interact. energy: -0.226 local terms energy: -65.690349 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -136.715105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.715105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.715105 (E_RNA) where: Base-Base interactions energy: -76.297 where: short stacking energy: -45.754 Base-Backbone interact. energy: -2.458 local terms energy: -57.960480 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -9.348 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: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -164.387834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.387834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.387834 (E_RNA) where: Base-Base interactions energy: -99.028 where: short stacking energy: -43.908 Base-Backbone interact. energy: -0.034 local terms energy: -65.326594 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -94.180717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.180717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.180717 (E_RNA) where: Base-Base interactions energy: -42.459 where: short stacking energy: -25.308 Base-Backbone interact. energy: -0.120 local terms energy: -51.601512 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -8.062 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -85.313990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.313990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.313990 (E_RNA) where: Base-Base interactions energy: -34.446 where: short stacking energy: -20.662 Base-Backbone interact. energy: 1.928 local terms energy: -52.795866 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: 4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -84.885236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.885236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.885236 (E_RNA) where: Base-Base interactions energy: -38.888 where: short stacking energy: -28.772 Base-Backbone interact. energy: 0.287 local terms energy: -46.284171 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -79.887572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.887572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.887572 (E_RNA) where: Base-Base interactions energy: -31.249 where: short stacking energy: -22.998 Base-Backbone interact. energy: -0.305 local terms energy: -48.333871 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -8.976 flat angles P-C4'-P energy: -8.294 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: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -270.159055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.159055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.159055 (E_RNA) where: Base-Base interactions energy: -194.199 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.281 local terms energy: -75.678286 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -256.014695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.014695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.014695 (E_RNA) where: Base-Base interactions energy: -180.457 where: short stacking energy: -74.689 Base-Backbone interact. energy: -0.100 local terms energy: -75.457683 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -20.983 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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -229.921243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.921243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.921243 (E_RNA) where: Base-Base interactions energy: -159.423 where: short stacking energy: -67.169 Base-Backbone interact. energy: -0.003 local terms energy: -70.495618 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -184.949231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.949231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.949231 (E_RNA) where: Base-Base interactions energy: -117.222 where: short stacking energy: -55.622 Base-Backbone interact. energy: -0.070 local terms energy: -67.656912 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -143.933118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.933118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.933118 (E_RNA) where: Base-Base interactions energy: -77.261 where: short stacking energy: -49.212 Base-Backbone interact. energy: -0.033 local terms energy: -66.639463 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -94.405764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.405764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.405764 (E_RNA) where: Base-Base interactions energy: -40.116 where: short stacking energy: -37.209 Base-Backbone interact. energy: -0.071 local terms energy: -54.218098 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -6.082 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: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -153.404586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.404586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.404586 (E_RNA) where: Base-Base interactions energy: -98.430 where: short stacking energy: -40.665 Base-Backbone interact. energy: 0.265 local terms energy: -55.238646 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -8.784 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -8.705 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -93.743968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.743968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.743968 (E_RNA) where: Base-Base interactions energy: -35.364 where: short stacking energy: -13.854 Base-Backbone interact. energy: -1.780 local terms energy: -56.600083 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -72.796691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.796691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.796691 (E_RNA) where: Base-Base interactions energy: -30.549 where: short stacking energy: -24.122 Base-Backbone interact. energy: -0.246 local terms energy: -42.001601 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -9.735 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: 1.736 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -82.057917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.057917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.057917 (E_RNA) where: Base-Base interactions energy: -24.832 where: short stacking energy: -24.832 Base-Backbone interact. energy: -0.027 local terms energy: -57.199213 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -262.525503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.525503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.525503 (E_RNA) where: Base-Base interactions energy: -187.694 where: short stacking energy: -80.491 Base-Backbone interact. energy: -0.172 local terms energy: -74.659262 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -267.014406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.014406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.014406 (E_RNA) where: Base-Base interactions energy: -194.574 where: short stacking energy: -67.995 Base-Backbone interact. energy: -0.276 local terms energy: -72.164275 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -221.761542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.761542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.761542 (E_RNA) where: Base-Base interactions energy: -148.674 where: short stacking energy: -66.825 Base-Backbone interact. energy: -0.002 local terms energy: -73.086142 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -171.775279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.775279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.775279 (E_RNA) where: Base-Base interactions energy: -100.170 where: short stacking energy: -57.005 Base-Backbone interact. energy: -0.019 local terms energy: -71.585795 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -163.342970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.342970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.342970 (E_RNA) where: Base-Base interactions energy: -98.474 where: short stacking energy: -53.411 Base-Backbone interact. energy: -0.232 local terms energy: -64.637293 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -91.611862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.611862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.611862 (E_RNA) where: Base-Base interactions energy: -32.162 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.135 local terms energy: -59.314760 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -159.230192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.230192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.230192 (E_RNA) where: Base-Base interactions energy: -96.968 where: short stacking energy: -58.244 Base-Backbone interact. energy: -0.083 local terms energy: -62.179195 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -86.511168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.511168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.511168 (E_RNA) where: Base-Base interactions energy: -27.440 where: short stacking energy: -27.440 Base-Backbone interact. energy: -0.114 local terms energy: -58.956784 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -85.856135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.856135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.856135 (E_RNA) where: Base-Base interactions energy: -33.216 where: short stacking energy: -33.216 Base-Backbone interact. energy: -0.098 local terms energy: -52.541811 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -82.822888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.822888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.822888 (E_RNA) where: Base-Base interactions energy: -34.181 where: short stacking energy: -20.957 Base-Backbone interact. energy: -0.501 local terms energy: -48.141788 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -8.892 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: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -257.206125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.206125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.206125 (E_RNA) where: Base-Base interactions energy: -178.426 where: short stacking energy: -75.585 Base-Backbone interact. energy: -0.012 local terms energy: -78.768174 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -239.297133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.297133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.297133 (E_RNA) where: Base-Base interactions energy: -159.293 where: short stacking energy: -68.967 Base-Backbone interact. energy: -0.470 local terms energy: -79.534608 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -17.489 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -246.957887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.957887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.957887 (E_RNA) where: Base-Base interactions energy: -181.746 where: short stacking energy: -61.440 Base-Backbone interact. energy: -0.181 local terms energy: -65.030754 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -10.312 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -166.980491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.980491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.980491 (E_RNA) where: Base-Base interactions energy: -101.583 where: short stacking energy: -52.596 Base-Backbone interact. energy: -0.090 local terms energy: -65.307874 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -156.077615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.077615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.077615 (E_RNA) where: Base-Base interactions energy: -92.599 where: short stacking energy: -53.976 Base-Backbone interact. energy: -0.462 local terms energy: -63.016232 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -143.082447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.082447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.082447 (E_RNA) where: Base-Base interactions energy: -87.135 where: short stacking energy: -43.583 Base-Backbone interact. energy: 2.066 local terms energy: -58.012732 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -87.527482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.527482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.527482 (E_RNA) where: Base-Base interactions energy: -32.849 where: short stacking energy: -32.662 Base-Backbone interact. energy: 0.415 local terms energy: -55.094436 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -107.899457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.899457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.899457 (E_RNA) where: Base-Base interactions energy: -52.378 where: short stacking energy: -25.965 Base-Backbone interact. energy: -0.095 local terms energy: -55.426762 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -75.957499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.957499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.957499 (E_RNA) where: Base-Base interactions energy: -28.508 where: short stacking energy: -25.512 Base-Backbone interact. energy: -0.122 local terms energy: -47.328057 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -82.977599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.977599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.977599 (E_RNA) where: Base-Base interactions energy: -41.656 where: short stacking energy: -17.478 Base-Backbone interact. energy: -0.593 local terms energy: -40.729115 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: 5.323 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: 22 Temperature: 0.900000 Total energy: -255.372426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.372426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.372426 (E_RNA) where: Base-Base interactions energy: -182.311 where: short stacking energy: -71.258 Base-Backbone interact. energy: -0.003 local terms energy: -73.057644 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -17.811 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: 22 Temperature: 0.950000 Total energy: -231.264783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.264783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.264783 (E_RNA) where: Base-Base interactions energy: -153.101 where: short stacking energy: -73.494 Base-Backbone interact. energy: -0.464 local terms energy: -77.699207 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -19.716 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -249.826467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.826467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.826467 (E_RNA) where: Base-Base interactions energy: -177.674 where: short stacking energy: -61.996 Base-Backbone interact. energy: 0.018 local terms energy: -72.170407 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -177.613815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.613815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.613815 (E_RNA) where: Base-Base interactions energy: -105.210 where: short stacking energy: -52.535 Base-Backbone interact. energy: -0.004 local terms energy: -72.400266 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -167.079815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.079815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.079815 (E_RNA) where: Base-Base interactions energy: -102.793 where: short stacking energy: -46.630 Base-Backbone interact. energy: -0.245 local terms energy: -64.041308 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -9.939 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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -115.816480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.816480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.816480 (E_RNA) where: Base-Base interactions energy: -69.994 where: short stacking energy: -34.694 Base-Backbone interact. energy: -0.275 local terms energy: -45.548330 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -9.633 flat angles P-C4'-P energy: -7.498 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: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -105.849583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.849583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.849583 (E_RNA) where: Base-Base interactions energy: -54.870 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.535 local terms energy: -50.445109 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -78.521563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.521563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.521563 (E_RNA) where: Base-Base interactions energy: -27.908 where: short stacking energy: -27.825 Base-Backbone interact. energy: -0.097 local terms energy: -50.516076 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -0.952 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -75.738654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.738654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.738654 (E_RNA) where: Base-Base interactions energy: -22.608 where: short stacking energy: -22.608 Base-Backbone interact. energy: 1.828 local terms energy: -54.959301 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -0.273 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: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -78.423751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.423751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.423751 (E_RNA) where: Base-Base interactions energy: -34.329 where: short stacking energy: -30.767 Base-Backbone interact. energy: -0.536 local terms energy: -43.558878 where: bonds (distance) C4'-P energy: -9.468 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -262.127697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.127697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.127697 (E_RNA) where: Base-Base interactions energy: -185.576 where: short stacking energy: -76.132 Base-Backbone interact. energy: -0.122 local terms energy: -76.429656 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -259.475853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.475853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.475853 (E_RNA) where: Base-Base interactions energy: -182.036 where: short stacking energy: -61.401 Base-Backbone interact. energy: -0.829 local terms energy: -76.610885 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -18.580 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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -219.583890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.583890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.583890 (E_RNA) where: Base-Base interactions energy: -143.185 where: short stacking energy: -62.453 Base-Backbone interact. energy: -0.157 local terms energy: -76.241897 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -177.125545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.125545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.125545 (E_RNA) where: Base-Base interactions energy: -107.084 where: short stacking energy: -57.596 Base-Backbone interact. energy: -0.078 local terms energy: -69.963528 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -157.182371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.182371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.182371 (E_RNA) where: Base-Base interactions energy: -91.604 where: short stacking energy: -46.737 Base-Backbone interact. energy: -0.288 local terms energy: -65.290594 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -11.097 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -98.714758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.714758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.714758 (E_RNA) where: Base-Base interactions energy: -43.019 where: short stacking energy: -31.750 Base-Backbone interact. energy: -0.984 local terms energy: -54.712360 where: bonds (distance) C4'-P energy: -8.127 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -110.913921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.913921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.913921 (E_RNA) where: Base-Base interactions energy: -54.427 where: short stacking energy: -22.794 Base-Backbone interact. energy: 0.017 local terms energy: -56.504116 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -6.903 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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -88.808854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.808854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.808854 (E_RNA) where: Base-Base interactions energy: -31.591 where: short stacking energy: -28.054 Base-Backbone interact. energy: -0.379 local terms energy: -56.839057 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -77.450380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.450380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.450380 (E_RNA) where: Base-Base interactions energy: -33.774 where: short stacking energy: -29.448 Base-Backbone interact. energy: 1.352 local terms energy: -45.028600 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: 2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -84.103892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.103892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.103892 (E_RNA) where: Base-Base interactions energy: -29.853 where: short stacking energy: -24.873 Base-Backbone interact. energy: 0.509 local terms energy: -54.759522 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -11.671 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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -263.261729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.261729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.261729 (E_RNA) where: Base-Base interactions energy: -188.321 where: short stacking energy: -69.931 Base-Backbone interact. energy: 2.261 local terms energy: -77.201672 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -253.125273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.125273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.125273 (E_RNA) where: Base-Base interactions energy: -183.473 where: short stacking energy: -70.186 Base-Backbone interact. energy: -0.035 local terms energy: -69.617415 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -19.786 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: 24 Temperature: 1.000000 Total energy: -220.928807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.928807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.928807 (E_RNA) where: Base-Base interactions energy: -146.609 where: short stacking energy: -64.542 Base-Backbone interact. energy: -0.770 local terms energy: -73.549378 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -161.249747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.249747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.249747 (E_RNA) where: Base-Base interactions energy: -96.428 where: short stacking energy: -51.762 Base-Backbone interact. energy: -0.103 local terms energy: -64.718280 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -143.242255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.242255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.242255 (E_RNA) where: Base-Base interactions energy: -81.819 where: short stacking energy: -33.317 Base-Backbone interact. energy: -0.041 local terms energy: -61.382807 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -87.246011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.246011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.246011 (E_RNA) where: Base-Base interactions energy: -27.791 where: short stacking energy: -27.658 Base-Backbone interact. energy: 0.092 local terms energy: -59.546997 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -146.364244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.364244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.364244 (E_RNA) where: Base-Base interactions energy: -92.946 where: short stacking energy: -45.023 Base-Backbone interact. energy: -0.068 local terms energy: -53.350437 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -5.296 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -91.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.505153 (E_RNA) where: Base-Base interactions energy: -46.852 where: short stacking energy: -29.189 Base-Backbone interact. energy: -0.341 local terms energy: -44.311858 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -73.320982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.320982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.320982 (E_RNA) where: Base-Base interactions energy: -32.142 where: short stacking energy: -29.039 Base-Backbone interact. energy: -0.182 local terms energy: -40.997131 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -86.206440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.206440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.206440 (E_RNA) where: Base-Base interactions energy: -35.088 where: short stacking energy: -13.894 Base-Backbone interact. energy: -0.419 local terms energy: -50.699516 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -9.136 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -266.101201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.101201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.101201 (E_RNA) where: Base-Base interactions energy: -187.719 where: short stacking energy: -67.423 Base-Backbone interact. energy: -0.108 local terms energy: -78.273685 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -258.971541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.971541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.971541 (E_RNA) where: Base-Base interactions energy: -183.883 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.016 local terms energy: -75.072647 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -20.483 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -226.425036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.425036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.425036 (E_RNA) where: Base-Base interactions energy: -143.925 where: short stacking energy: -66.724 Base-Backbone interact. energy: -0.337 local terms energy: -82.163118 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -169.154189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.154189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.154189 (E_RNA) where: Base-Base interactions energy: -97.539 where: short stacking energy: -54.450 Base-Backbone interact. energy: -0.210 local terms energy: -71.405147 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -153.408833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.408833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.408833 (E_RNA) where: Base-Base interactions energy: -91.706 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.038 local terms energy: -61.665298 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -10.831 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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -185.720991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.720991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.720991 (E_RNA) where: Base-Base interactions energy: -113.564 where: short stacking energy: -44.611 Base-Backbone interact. energy: -0.659 local terms energy: -71.497767 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -87.211894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.211894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.211894 (E_RNA) where: Base-Base interactions energy: -29.742 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.192 local terms energy: -57.277776 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -81.291727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.291727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.291727 (E_RNA) where: Base-Base interactions energy: -28.043 where: short stacking energy: -24.649 Base-Backbone interact. energy: -0.460 local terms energy: -52.789052 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: 0.165 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: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -100.904834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.904834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.904834 (E_RNA) where: Base-Base interactions energy: -52.767 where: short stacking energy: -25.238 Base-Backbone interact. energy: -0.651 local terms energy: -47.486013 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -79.670305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.670305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.670305 (E_RNA) where: Base-Base interactions energy: -35.270 where: short stacking energy: -17.279 Base-Backbone interact. energy: -0.022 local terms energy: -44.378528 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -262.570610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.570610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.570610 (E_RNA) where: Base-Base interactions energy: -193.661 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.195 local terms energy: -68.715125 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -254.529792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.529792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.529792 (E_RNA) where: Base-Base interactions energy: -181.341 where: short stacking energy: -71.644 Base-Backbone interact. energy: -0.001 local terms energy: -73.187865 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -229.197381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.197381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.197381 (E_RNA) where: Base-Base interactions energy: -145.406 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.029 local terms energy: -83.762787 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -166.951763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.951763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.951763 (E_RNA) where: Base-Base interactions energy: -104.518 where: short stacking energy: -54.920 Base-Backbone interact. energy: -0.078 local terms energy: -62.355940 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -13.148 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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -187.631038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.631038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.631038 (E_RNA) where: Base-Base interactions energy: -120.523 where: short stacking energy: -62.885 Base-Backbone interact. energy: -0.070 local terms energy: -67.037866 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -14.816 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: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -157.974566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.974566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.974566 (E_RNA) where: Base-Base interactions energy: -96.853 where: short stacking energy: -48.098 Base-Backbone interact. energy: 0.894 local terms energy: -62.015573 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -99.218735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.218735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.218735 (E_RNA) where: Base-Base interactions energy: -39.524 where: short stacking energy: -25.335 Base-Backbone interact. energy: -0.030 local terms energy: -59.664336 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -89.306072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.306072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.306072 (E_RNA) where: Base-Base interactions energy: -29.382 where: short stacking energy: -29.382 Base-Backbone interact. energy: -0.043 local terms energy: -59.881351 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -78.985740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.985740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.985740 (E_RNA) where: Base-Base interactions energy: -30.864 where: short stacking energy: -29.052 Base-Backbone interact. energy: -0.132 local terms energy: -47.989660 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -2.601 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -92.083254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.083254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.083254 (E_RNA) where: Base-Base interactions energy: -40.476 where: short stacking energy: -22.848 Base-Backbone interact. energy: 2.385 local terms energy: -53.992897 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -5.198 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: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -262.464328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.464328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.464328 (E_RNA) where: Base-Base interactions energy: -187.241 where: short stacking energy: -66.295 Base-Backbone interact. energy: -0.086 local terms energy: -75.136970 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -16.814 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -254.880872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.880872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.880872 (E_RNA) where: Base-Base interactions energy: -178.419 where: short stacking energy: -70.918 Base-Backbone interact. energy: -0.004 local terms energy: -76.457942 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -16.270 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: 27 Temperature: 1.000000 Total energy: -209.378291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.378291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.378291 (E_RNA) where: Base-Base interactions energy: -141.517 where: short stacking energy: -63.155 Base-Backbone interact. energy: 0.559 local terms energy: -68.420620 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -16.743 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: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -198.139779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.139779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.139779 (E_RNA) where: Base-Base interactions energy: -136.147 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.090 local terms energy: -61.903102 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -12.962 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -143.246826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.246826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.246826 (E_RNA) where: Base-Base interactions energy: -76.874 where: short stacking energy: -47.777 Base-Backbone interact. energy: -0.270 local terms energy: -66.103028 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -151.547870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.547870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.547870 (E_RNA) where: Base-Base interactions energy: -91.313 where: short stacking energy: -50.829 Base-Backbone interact. energy: -0.063 local terms energy: -60.171344 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -8.077 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -100.983569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.983569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.983569 (E_RNA) where: Base-Base interactions energy: -42.027 where: short stacking energy: -38.153 Base-Backbone interact. energy: 0.791 local terms energy: -59.748141 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -90.399234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.399234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.399234 (E_RNA) where: Base-Base interactions energy: -36.070 where: short stacking energy: -36.070 Base-Backbone interact. energy: 0.098 local terms energy: -54.427043 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -78.455056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.455056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.455056 (E_RNA) where: Base-Base interactions energy: -26.972 where: short stacking energy: -23.625 Base-Backbone interact. energy: -0.131 local terms energy: -51.352620 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -4.976 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -74.736798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.736798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.736798 (E_RNA) where: Base-Base interactions energy: -31.906 where: short stacking energy: -22.851 Base-Backbone interact. energy: -0.494 local terms energy: -42.336478 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: 0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -257.885003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.885003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.885003 (E_RNA) where: Base-Base interactions energy: -175.730 where: short stacking energy: -68.907 Base-Backbone interact. energy: -0.001 local terms energy: -82.154705 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -258.314835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.314835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.314835 (E_RNA) where: Base-Base interactions energy: -177.964 where: short stacking energy: -69.912 Base-Backbone interact. energy: -0.260 local terms energy: -80.090766 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -234.106717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.106717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.106717 (E_RNA) where: Base-Base interactions energy: -163.233 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.015 local terms energy: -70.858988 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -221.776085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.776085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.776085 (E_RNA) where: Base-Base interactions energy: -141.024 where: short stacking energy: -65.912 Base-Backbone interact. energy: -0.559 local terms energy: -80.193458 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -149.608927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.608927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.608927 (E_RNA) where: Base-Base interactions energy: -96.328 where: short stacking energy: -46.862 Base-Backbone interact. energy: 0.158 local terms energy: -53.439369 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -116.391468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.391468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.391468 (E_RNA) where: Base-Base interactions energy: -60.147 where: short stacking energy: -32.407 Base-Backbone interact. energy: -0.694 local terms energy: -55.550661 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -133.924270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.924270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.924270 (E_RNA) where: Base-Base interactions energy: -78.427 where: short stacking energy: -39.081 Base-Backbone interact. energy: 1.251 local terms energy: -56.748932 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -81.085975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.085975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.085975 (E_RNA) where: Base-Base interactions energy: -35.858 where: short stacking energy: -31.142 Base-Backbone interact. energy: -0.032 local terms energy: -45.195986 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -83.346387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.346387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.346387 (E_RNA) where: Base-Base interactions energy: -27.694 where: short stacking energy: -27.694 Base-Backbone interact. energy: -0.016 local terms energy: -55.635982 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -9.375 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -4.520 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -81.399919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.399919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.399919 (E_RNA) where: Base-Base interactions energy: -29.733 where: short stacking energy: -26.505 Base-Backbone interact. energy: -0.624 local terms energy: -51.042615 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -11.510 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -262.153140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.153140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.153140 (E_RNA) where: Base-Base interactions energy: -181.670 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.001 local terms energy: -80.482081 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -252.765686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.765686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.765686 (E_RNA) where: Base-Base interactions energy: -181.549 where: short stacking energy: -62.721 Base-Backbone interact. energy: -0.504 local terms energy: -70.712076 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -254.055639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.055639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.055639 (E_RNA) where: Base-Base interactions energy: -183.180 where: short stacking energy: -75.912 Base-Backbone interact. energy: -0.009 local terms energy: -70.867111 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -20.051 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: 29 Temperature: 1.050000 Total energy: -219.461205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.461205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.461205 (E_RNA) where: Base-Base interactions energy: -141.948 where: short stacking energy: -66.747 Base-Backbone interact. energy: -0.007 local terms energy: -77.505730 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -167.095372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.095372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.095372 (E_RNA) where: Base-Base interactions energy: -99.712 where: short stacking energy: -51.394 Base-Backbone interact. energy: -0.193 local terms energy: -67.190481 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -196.856404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.856404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.856404 (E_RNA) where: Base-Base interactions energy: -131.610 where: short stacking energy: -52.808 Base-Backbone interact. energy: -0.064 local terms energy: -65.182192 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -104.152455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.152455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.152455 (E_RNA) where: Base-Base interactions energy: -46.777 where: short stacking energy: -22.710 Base-Backbone interact. energy: 0.717 local terms energy: -58.092774 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -116.815967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.815967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.815967 (E_RNA) where: Base-Base interactions energy: -68.078 where: short stacking energy: -28.610 Base-Backbone interact. energy: -0.628 local terms energy: -48.109649 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -76.446533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.446533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.446533 (E_RNA) where: Base-Base interactions energy: -29.707 where: short stacking energy: -13.470 Base-Backbone interact. energy: -0.447 local terms energy: -46.292318 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: 0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -75.965525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.965525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.965525 (E_RNA) where: Base-Base interactions energy: -18.545 where: short stacking energy: -18.280 Base-Backbone interact. energy: -0.396 local terms energy: -57.023798 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -0.648 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -259.426692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.426692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.426692 (E_RNA) where: Base-Base interactions energy: -182.372 where: short stacking energy: -73.174 Base-Backbone interact. energy: -0.000 local terms energy: -77.054108 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -245.666460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.666460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.666460 (E_RNA) where: Base-Base interactions energy: -174.317 where: short stacking energy: -59.147 Base-Backbone interact. energy: -0.096 local terms energy: -71.253413 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -252.017739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.017739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.017739 (E_RNA) where: Base-Base interactions energy: -180.692 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.092 local terms energy: -71.234179 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -211.321000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.321000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.321000 (E_RNA) where: Base-Base interactions energy: -138.963 where: short stacking energy: -57.556 Base-Backbone interact. energy: -0.928 local terms energy: -71.430583 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -16.537 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: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -206.329353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.329353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.329353 (E_RNA) where: Base-Base interactions energy: -135.906 where: short stacking energy: -64.405 Base-Backbone interact. energy: 0.400 local terms energy: -70.824053 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -157.055880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.055880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.055880 (E_RNA) where: Base-Base interactions energy: -104.084 where: short stacking energy: -45.870 Base-Backbone interact. energy: -0.246 local terms energy: -52.725667 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -102.923320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.923320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.923320 (E_RNA) where: Base-Base interactions energy: -39.336 where: short stacking energy: -24.921 Base-Backbone interact. energy: -0.004 local terms energy: -63.583675 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -86.343842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.343842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.343842 (E_RNA) where: Base-Base interactions energy: -32.349 where: short stacking energy: -32.349 Base-Backbone interact. energy: -0.046 local terms energy: -53.948639 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -6.940 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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -93.953473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953473 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -26.569 Base-Backbone interact. energy: -0.043 local terms energy: -50.042102 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -9.114 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -88.175272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.175272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.175272 (E_RNA) where: Base-Base interactions energy: -41.694 where: short stacking energy: -26.070 Base-Backbone interact. energy: -0.217 local terms energy: -46.263760 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -10.228 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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -257.965144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.965144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.965144 (E_RNA) where: Base-Base interactions energy: -183.072 where: short stacking energy: -72.209 Base-Backbone interact. energy: -0.003 local terms energy: -74.890799 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -264.722112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.722112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.722112 (E_RNA) where: Base-Base interactions energy: -184.125 where: short stacking energy: -76.583 Base-Backbone interact. energy: -0.166 local terms energy: -80.430429 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -243.450875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.450875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.450875 (E_RNA) where: Base-Base interactions energy: -173.663 where: short stacking energy: -55.055 Base-Backbone interact. energy: -0.327 local terms energy: -69.460880 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -15.221 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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -239.137223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.137223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.137223 (E_RNA) where: Base-Base interactions energy: -169.534 where: short stacking energy: -66.824 Base-Backbone interact. energy: -0.027 local terms energy: -69.576612 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -215.232642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.232642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.232642 (E_RNA) where: Base-Base interactions energy: -139.205 where: short stacking energy: -63.155 Base-Backbone interact. energy: -0.013 local terms energy: -76.014543 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -92.586164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.586164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.586164 (E_RNA) where: Base-Base interactions energy: -39.607 where: short stacking energy: -36.892 Base-Backbone interact. energy: -0.634 local terms energy: -52.344832 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: 0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -85.378956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.378956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.378956 (E_RNA) where: Base-Base interactions energy: -28.221 where: short stacking energy: -27.201 Base-Backbone interact. energy: -0.095 local terms energy: -57.063345 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -90.723269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.723269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.723269 (E_RNA) where: Base-Base interactions energy: -35.483 where: short stacking energy: -29.010 Base-Backbone interact. energy: -0.359 local terms energy: -54.880469 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -87.111783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.111783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.111783 (E_RNA) where: Base-Base interactions energy: -26.790 where: short stacking energy: -24.149 Base-Backbone interact. energy: -0.799 local terms energy: -59.522715 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -10.869 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: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -77.670944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.670944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.670944 (E_RNA) where: Base-Base interactions energy: -37.682 where: short stacking energy: -24.849 Base-Backbone interact. energy: -0.326 local terms energy: -39.662742 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -4.423 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -2.475 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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -259.886959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.886959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.886959 (E_RNA) where: Base-Base interactions energy: -181.514 where: short stacking energy: -70.323 Base-Backbone interact. energy: -0.083 local terms energy: -78.290328 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -251.907467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.907467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.907467 (E_RNA) where: Base-Base interactions energy: -180.491 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.004 local terms energy: -71.412322 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -17.209 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -257.886641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.886641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.886641 (E_RNA) where: Base-Base interactions energy: -179.452 where: short stacking energy: -59.407 Base-Backbone interact. energy: -0.617 local terms energy: -77.817639 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -14.672 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -239.956508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.956508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.956508 (E_RNA) where: Base-Base interactions energy: -160.090 where: short stacking energy: -70.737 Base-Backbone interact. energy: -0.011 local terms energy: -79.855701 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -20.754 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: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -200.960356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.960356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.960356 (E_RNA) where: Base-Base interactions energy: -123.659 where: short stacking energy: -55.666 Base-Backbone interact. energy: -0.008 local terms energy: -77.292747 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -99.101490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.101490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.101490 (E_RNA) where: Base-Base interactions energy: -41.584 where: short stacking energy: -31.323 Base-Backbone interact. energy: -0.182 local terms energy: -57.336186 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -109.172645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.172645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.172645 (E_RNA) where: Base-Base interactions energy: -48.437 where: short stacking energy: -30.238 Base-Backbone interact. energy: -0.117 local terms energy: -60.618715 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -97.928669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.928669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.928669 (E_RNA) where: Base-Base interactions energy: -38.458 where: short stacking energy: -37.244 Base-Backbone interact. energy: -0.058 local terms energy: -59.412323 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -8.348 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: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -75.815300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.815300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.815300 (E_RNA) where: Base-Base interactions energy: -30.645 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.183 local terms energy: -44.988078 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: 3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -81.734561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.734561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.734561 (E_RNA) where: Base-Base interactions energy: -32.123 where: short stacking energy: -27.416 Base-Backbone interact. energy: -0.060 local terms energy: -49.551350 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -274.399331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.399331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.399331 (E_RNA) where: Base-Base interactions energy: -188.692 where: short stacking energy: -75.299 Base-Backbone interact. energy: -0.101 local terms energy: -85.605922 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -258.999104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.999104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.999104 (E_RNA) where: Base-Base interactions energy: -185.717 where: short stacking energy: -64.698 Base-Backbone interact. energy: -0.484 local terms energy: -72.797666 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -253.958955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.958955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.958955 (E_RNA) where: Base-Base interactions energy: -185.136 where: short stacking energy: -75.102 Base-Backbone interact. energy: -0.000 local terms energy: -68.823110 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -259.431632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.431632 (E_RNA) where: Base-Base interactions energy: -184.497 where: short stacking energy: -76.209 Base-Backbone interact. energy: -0.001 local terms energy: -74.933354 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -21.270 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -211.240534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.240534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.240534 (E_RNA) where: Base-Base interactions energy: -143.326 where: short stacking energy: -63.213 Base-Backbone interact. energy: -0.203 local terms energy: -67.711444 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -87.079327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.079327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.079327 (E_RNA) where: Base-Base interactions energy: -32.982 where: short stacking energy: -25.842 Base-Backbone interact. energy: -0.063 local terms energy: -54.033847 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -96.743883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.743883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.743883 (E_RNA) where: Base-Base interactions energy: -43.736 where: short stacking energy: -43.736 Base-Backbone interact. energy: -0.081 local terms energy: -52.926306 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -80.611939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.611939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.611939 (E_RNA) where: Base-Base interactions energy: -31.056 where: short stacking energy: -31.056 Base-Backbone interact. energy: -1.304 local terms energy: -48.251283 where: bonds (distance) C4'-P energy: -9.199 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: 1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -85.895928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.895928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.895928 (E_RNA) where: Base-Base interactions energy: -32.401 where: short stacking energy: -32.401 Base-Backbone interact. energy: -0.287 local terms energy: -53.208000 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: -3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -79.595027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.595027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.595027 (E_RNA) where: Base-Base interactions energy: -27.567 where: short stacking energy: -20.732 Base-Backbone interact. energy: -0.135 local terms energy: -51.893512 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: 4.622 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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -273.962640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.962640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.962640 (E_RNA) where: Base-Base interactions energy: -190.761 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.003 local terms energy: -83.197997 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -263.191852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.191852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.191852 (E_RNA) where: Base-Base interactions energy: -183.900 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.404 local terms energy: -78.887760 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -17.156 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: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -263.535669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.535669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.535669 (E_RNA) where: Base-Base interactions energy: -181.008 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.063 local terms energy: -82.465053 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -243.253215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.253215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.253215 (E_RNA) where: Base-Base interactions energy: -173.361 where: short stacking energy: -65.715 Base-Backbone interact. energy: -0.341 local terms energy: -69.550984 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -210.123415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.123415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.123415 (E_RNA) where: Base-Base interactions energy: -140.620 where: short stacking energy: -57.958 Base-Backbone interact. energy: -0.018 local terms energy: -69.484765 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -106.874390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.874390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.874390 (E_RNA) where: Base-Base interactions energy: -49.279 where: short stacking energy: -41.692 Base-Backbone interact. energy: -0.212 local terms energy: -57.383205 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -92.807530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.807530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.807530 (E_RNA) where: Base-Base interactions energy: -39.369 where: short stacking energy: -34.618 Base-Backbone interact. energy: -0.406 local terms energy: -53.031909 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -80.215668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.215668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.215668 (E_RNA) where: Base-Base interactions energy: -31.544 where: short stacking energy: -25.642 Base-Backbone interact. energy: -0.285 local terms energy: -48.386855 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: 2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -80.049476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.049476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.049476 (E_RNA) where: Base-Base interactions energy: -34.796 where: short stacking energy: -23.976 Base-Backbone interact. energy: 1.180 local terms energy: -46.433536 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: 2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -80.687404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.687404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.687404 (E_RNA) where: Base-Base interactions energy: -24.216 where: short stacking energy: -24.216 Base-Backbone interact. energy: -0.013 local terms energy: -56.458598 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -267.951814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.951814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.951814 (E_RNA) where: Base-Base interactions energy: -184.671 where: short stacking energy: -68.298 Base-Backbone interact. energy: -0.002 local terms energy: -83.279624 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -266.329967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.329967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.329967 (E_RNA) where: Base-Base interactions energy: -189.776 where: short stacking energy: -74.127 Base-Backbone interact. energy: -0.221 local terms energy: -76.333118 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -248.770406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.770406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.770406 (E_RNA) where: Base-Base interactions energy: -173.850 where: short stacking energy: -62.237 Base-Backbone interact. energy: -0.506 local terms energy: -74.414243 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -245.938471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.938471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.938471 (E_RNA) where: Base-Base interactions energy: -173.477 where: short stacking energy: -71.165 Base-Backbone interact. energy: -0.018 local terms energy: -72.443392 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -228.748330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.748330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.748330 (E_RNA) where: Base-Base interactions energy: -150.181 where: short stacking energy: -69.304 Base-Backbone interact. energy: -0.709 local terms energy: -77.858332 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -91.601148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.601148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.601148 (E_RNA) where: Base-Base interactions energy: -39.015 where: short stacking energy: -24.656 Base-Backbone interact. energy: -0.343 local terms energy: -52.243783 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -88.733787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.733787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.733787 (E_RNA) where: Base-Base interactions energy: -31.581 where: short stacking energy: -24.444 Base-Backbone interact. energy: -0.408 local terms energy: -56.745424 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: 2.006 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: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -86.787953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.787953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.787953 (E_RNA) where: Base-Base interactions energy: -38.824 where: short stacking energy: -26.890 Base-Backbone interact. energy: -0.010 local terms energy: -47.953437 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -2.957 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -81.040898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.040898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.040898 (E_RNA) where: Base-Base interactions energy: -26.036 where: short stacking energy: -26.036 Base-Backbone interact. energy: -0.128 local terms energy: -54.876459 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -10.364 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: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -78.666748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.666748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.666748 (E_RNA) where: Base-Base interactions energy: -24.973 where: short stacking energy: -23.579 Base-Backbone interact. energy: -0.043 local terms energy: -53.650632 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -3.771 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: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -267.344539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.344539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.344539 (E_RNA) where: Base-Base interactions energy: -186.967 where: short stacking energy: -76.421 Base-Backbone interact. energy: -0.064 local terms energy: -80.313475 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -264.520182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.520182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.520182 (E_RNA) where: Base-Base interactions energy: -183.993 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.059 local terms energy: -80.468348 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -245.162724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.162724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.162724 (E_RNA) where: Base-Base interactions energy: -180.680 where: short stacking energy: -63.618 Base-Backbone interact. energy: -0.585 local terms energy: -63.897418 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -248.202818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.202818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.202818 (E_RNA) where: Base-Base interactions energy: -172.849 where: short stacking energy: -71.259 Base-Backbone interact. energy: -0.001 local terms energy: -75.352200 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -212.002432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.002432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.002432 (E_RNA) where: Base-Base interactions energy: -136.593 where: short stacking energy: -64.096 Base-Backbone interact. energy: -0.437 local terms energy: -74.972072 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -90.886136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.886136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.886136 (E_RNA) where: Base-Base interactions energy: -35.128 where: short stacking energy: -20.521 Base-Backbone interact. energy: -0.190 local terms energy: -55.568478 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: 3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -93.216943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.216943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.216943 (E_RNA) where: Base-Base interactions energy: -36.220 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.804 local terms energy: -56.192125 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -100.483445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.483445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.483445 (E_RNA) where: Base-Base interactions energy: -46.902 where: short stacking energy: -21.268 Base-Backbone interact. energy: -0.065 local terms energy: -53.516968 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -5.141 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -78.682315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.682315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.682315 (E_RNA) where: Base-Base interactions energy: -27.068 where: short stacking energy: -21.967 Base-Backbone interact. energy: 0.200 local terms energy: -51.814212 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: 2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -82.926218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.926218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.926218 (E_RNA) where: Base-Base interactions energy: -25.968 where: short stacking energy: -25.864 Base-Backbone interact. energy: -0.299 local terms energy: -56.659586 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -8.255 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -275.244382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.244382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.244382 (E_RNA) where: Base-Base interactions energy: -192.265 where: short stacking energy: -76.616 Base-Backbone interact. energy: -0.009 local terms energy: -82.970205 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -264.283153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.283153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.283153 (E_RNA) where: Base-Base interactions energy: -183.415 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.395 local terms energy: -80.473804 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -254.020964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.020964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.020964 (E_RNA) where: Base-Base interactions energy: -180.174 where: short stacking energy: -59.228 Base-Backbone interact. energy: 0.571 local terms energy: -74.418020 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -224.507640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.507640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.507640 (E_RNA) where: Base-Base interactions energy: -147.173 where: short stacking energy: -66.036 Base-Backbone interact. energy: -0.710 local terms energy: -76.624363 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -255.411809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.411809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.411809 (E_RNA) where: Base-Base interactions energy: -179.288 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.000 local terms energy: -76.123472 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -112.777353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.777353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.777353 (E_RNA) where: Base-Base interactions energy: -66.278 where: short stacking energy: -24.915 Base-Backbone interact. energy: -0.294 local terms energy: -46.205683 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -91.026189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.026189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.026189 (E_RNA) where: Base-Base interactions energy: -37.601 where: short stacking energy: -34.255 Base-Backbone interact. energy: -0.087 local terms energy: -53.337781 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -5.139 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: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -82.625061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.625061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.625061 (E_RNA) where: Base-Base interactions energy: -33.345 where: short stacking energy: -31.613 Base-Backbone interact. energy: -0.316 local terms energy: -48.963701 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -7.943 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: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -91.162391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.162391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.162391 (E_RNA) where: Base-Base interactions energy: -31.381 where: short stacking energy: -29.590 Base-Backbone interact. energy: -0.088 local terms energy: -59.693060 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -75.956408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.956408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.956408 (E_RNA) where: Base-Base interactions energy: -24.373 where: short stacking energy: -21.830 Base-Backbone interact. energy: 0.047 local terms energy: -51.629900 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: 0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -268.073875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.073875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.073875 (E_RNA) where: Base-Base interactions energy: -181.933 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.091 local terms energy: -86.049778 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -22.279 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -265.228544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.228544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.228544 (E_RNA) where: Base-Base interactions energy: -185.130 where: short stacking energy: -73.328 Base-Backbone interact. energy: -0.002 local terms energy: -80.097169 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -20.172 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: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -251.622299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.622299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.622299 (E_RNA) where: Base-Base interactions energy: -179.504 where: short stacking energy: -59.258 Base-Backbone interact. energy: 2.849 local terms energy: -74.967028 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -215.630348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.630348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.630348 (E_RNA) where: Base-Base interactions energy: -144.361 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.203 local terms energy: -71.066447 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -10.240 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -19.326 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -243.730600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.730600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.730600 (E_RNA) where: Base-Base interactions energy: -174.860 where: short stacking energy: -67.299 Base-Backbone interact. energy: -0.099 local terms energy: -68.771954 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -8.794 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: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -107.819217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.819217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.819217 (E_RNA) where: Base-Base interactions energy: -44.860 where: short stacking energy: -31.894 Base-Backbone interact. energy: -0.181 local terms energy: -62.777863 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -8.292 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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -84.304270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.304270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.304270 (E_RNA) where: Base-Base interactions energy: -32.331 where: short stacking energy: -30.813 Base-Backbone interact. energy: -0.246 local terms energy: -51.727307 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -91.280085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.280085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.280085 (E_RNA) where: Base-Base interactions energy: -30.102 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.865 local terms energy: -60.313150 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -83.853684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.853684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.853684 (E_RNA) where: Base-Base interactions energy: -27.913 where: short stacking energy: -25.353 Base-Backbone interact. energy: -0.153 local terms energy: -55.788261 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -86.073417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.073417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.073417 (E_RNA) where: Base-Base interactions energy: -24.242 where: short stacking energy: -24.242 Base-Backbone interact. energy: -0.024 local terms energy: -61.807038 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -276.289399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.289399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.289399 (E_RNA) where: Base-Base interactions energy: -192.066 where: short stacking energy: -81.649 Base-Backbone interact. energy: -0.001 local terms energy: -84.221627 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -274.415763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.415763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.415763 (E_RNA) where: Base-Base interactions energy: -185.879 where: short stacking energy: -72.408 Base-Backbone interact. energy: -0.226 local terms energy: -88.311381 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -227.340150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.340150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.340150 (E_RNA) where: Base-Base interactions energy: -163.268 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.054 local terms energy: -64.017845 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -15.356 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -249.688259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.688259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.688259 (E_RNA) where: Base-Base interactions energy: -177.628 where: short stacking energy: -68.543 Base-Backbone interact. energy: -0.008 local terms energy: -72.052149 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -223.250848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.250848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.250848 (E_RNA) where: Base-Base interactions energy: -143.564 where: short stacking energy: -62.373 Base-Backbone interact. energy: -0.127 local terms energy: -79.560188 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -97.800929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.800929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.800929 (E_RNA) where: Base-Base interactions energy: -42.983 where: short stacking energy: -33.774 Base-Backbone interact. energy: -0.134 local terms energy: -54.683405 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -9.823 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -94.728509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.728509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.728509 (E_RNA) where: Base-Base interactions energy: -35.515 where: short stacking energy: -25.959 Base-Backbone interact. energy: -0.136 local terms energy: -59.077969 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -4.346 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: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -93.752817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.752817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.752817 (E_RNA) where: Base-Base interactions energy: -36.468 where: short stacking energy: -30.237 Base-Backbone interact. energy: 1.321 local terms energy: -58.604944 where: bonds (distance) C4'-P energy: -7.458 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -89.379015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.379015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.379015 (E_RNA) where: Base-Base interactions energy: -40.690 where: short stacking energy: -27.397 Base-Backbone interact. energy: -0.153 local terms energy: -48.535629 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -10.310 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -1.670 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: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -94.968061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.968061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.968061 (E_RNA) where: Base-Base interactions energy: -42.250 where: short stacking energy: -28.869 Base-Backbone interact. energy: -0.531 local terms energy: -52.187742 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: 0.464 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: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -269.939411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.939411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.939411 (E_RNA) where: Base-Base interactions energy: -188.652 where: short stacking energy: -73.523 Base-Backbone interact. energy: -0.001 local terms energy: -81.286145 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -272.496532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.496532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.496532 (E_RNA) where: Base-Base interactions energy: -189.392 where: short stacking energy: -73.895 Base-Backbone interact. energy: -0.001 local terms energy: -83.103540 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -249.086494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.086494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.086494 (E_RNA) where: Base-Base interactions energy: -176.325 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.017 local terms energy: -72.744498 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -9.588 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -229.448078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.448078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.448078 (E_RNA) where: Base-Base interactions energy: -160.795 where: short stacking energy: -67.514 Base-Backbone interact. energy: 0.430 local terms energy: -69.082266 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -17.530 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -220.232101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.232101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.232101 (E_RNA) where: Base-Base interactions energy: -145.015 where: short stacking energy: -65.250 Base-Backbone interact. energy: -0.281 local terms energy: -74.936862 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -20.789 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: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -88.286861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.286861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.286861 (E_RNA) where: Base-Base interactions energy: -32.893 where: short stacking energy: -33.319 Base-Backbone interact. energy: -0.209 local terms energy: -55.184810 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -94.223638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.223638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.223638 (E_RNA) where: Base-Base interactions energy: -33.946 where: short stacking energy: -27.276 Base-Backbone interact. energy: -0.135 local terms energy: -60.143122 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -79.664242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.664242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.664242 (E_RNA) where: Base-Base interactions energy: -35.509 where: short stacking energy: -35.392 Base-Backbone interact. energy: -0.023 local terms energy: -44.132455 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -9.888 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -83.420450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.420450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.420450 (E_RNA) where: Base-Base interactions energy: -32.498 where: short stacking energy: -21.602 Base-Backbone interact. energy: 0.060 local terms energy: -50.982037 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -92.132815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.132815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.132815 (E_RNA) where: Base-Base interactions energy: -36.544 where: short stacking energy: -22.484 Base-Backbone interact. energy: -0.781 local terms energy: -54.807901 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -269.050123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.050123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.050123 (E_RNA) where: Base-Base interactions energy: -182.490 where: short stacking energy: -80.324 Base-Backbone interact. energy: -0.001 local terms energy: -86.558604 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -267.592073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.592073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.592073 (E_RNA) where: Base-Base interactions energy: -184.490 where: short stacking energy: -75.150 Base-Backbone interact. energy: -0.097 local terms energy: -83.004817 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -251.908121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.908121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.908121 (E_RNA) where: Base-Base interactions energy: -174.396 where: short stacking energy: -69.618 Base-Backbone interact. energy: -0.001 local terms energy: -77.511146 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -18.111 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -250.036238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.036238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.036238 (E_RNA) where: Base-Base interactions energy: -168.956 where: short stacking energy: -70.240 Base-Backbone interact. energy: -0.001 local terms energy: -81.079946 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -211.730315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.730315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.730315 (E_RNA) where: Base-Base interactions energy: -151.672 where: short stacking energy: -70.638 Base-Backbone interact. energy: -1.358 local terms energy: -58.700318 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -101.494446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.494446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.494446 (E_RNA) where: Base-Base interactions energy: -40.957 where: short stacking energy: -40.957 Base-Backbone interact. energy: -0.104 local terms energy: -60.433720 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -92.022418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.022418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.022418 (E_RNA) where: Base-Base interactions energy: -29.451 where: short stacking energy: -29.133 Base-Backbone interact. energy: -0.095 local terms energy: -62.476480 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -83.535140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.535140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.535140 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -26.478 Base-Backbone interact. energy: -0.206 local terms energy: -50.210416 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -1.187 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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -87.742573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.742573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.742573 (E_RNA) where: Base-Base interactions energy: -55.366 where: short stacking energy: -27.895 Base-Backbone interact. energy: 0.161 local terms energy: -32.537735 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: 0.351 tors. eta vs tors. theta energy: 0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -81.764535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.764535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.764535 (E_RNA) where: Base-Base interactions energy: -29.715 where: short stacking energy: -27.270 Base-Backbone interact. energy: 1.176 local terms energy: -53.226041 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -6.868 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -275.338484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.338484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.338484 (E_RNA) where: Base-Base interactions energy: -192.147 where: short stacking energy: -76.341 Base-Backbone interact. energy: -0.000 local terms energy: -83.191560 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -22.973 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -265.283655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.283655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.283655 (E_RNA) where: Base-Base interactions energy: -178.929 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.066 local terms energy: -86.287801 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -263.084900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.084900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.084900 (E_RNA) where: Base-Base interactions energy: -181.576 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.080 local terms energy: -81.428786 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -21.324 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -247.358680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.358680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.358680 (E_RNA) where: Base-Base interactions energy: -173.531 where: short stacking energy: -68.674 Base-Backbone interact. energy: -0.005 local terms energy: -73.822728 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -18.530 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -212.812979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.812979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.812979 (E_RNA) where: Base-Base interactions energy: -136.547 where: short stacking energy: -59.738 Base-Backbone interact. energy: -0.283 local terms energy: -75.983053 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -108.986220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.986220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.986220 (E_RNA) where: Base-Base interactions energy: -41.925 where: short stacking energy: -25.753 Base-Backbone interact. energy: -0.166 local terms energy: -66.895241 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -8.115 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -102.212134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.212134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.212134 (E_RNA) where: Base-Base interactions energy: -39.032 where: short stacking energy: -31.321 Base-Backbone interact. energy: -0.097 local terms energy: -63.083029 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -88.169883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.169883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.169883 (E_RNA) where: Base-Base interactions energy: -34.805 where: short stacking energy: -31.078 Base-Backbone interact. energy: -0.093 local terms energy: -53.271833 where: bonds (distance) C4'-P energy: -8.773 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.496 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: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -101.365501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.365501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.365501 (E_RNA) where: Base-Base interactions energy: -43.705 where: short stacking energy: -20.328 Base-Backbone interact. energy: -0.182 local terms energy: -57.478390 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -87.597715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.597715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.597715 (E_RNA) where: Base-Base interactions energy: -38.627 where: short stacking energy: -25.488 Base-Backbone interact. energy: -0.213 local terms energy: -48.757756 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -0.628 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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -270.076519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.076519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.076519 (E_RNA) where: Base-Base interactions energy: -185.790 where: short stacking energy: -76.022 Base-Backbone interact. energy: -0.295 local terms energy: -83.991948 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -268.950172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.950172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.950172 (E_RNA) where: Base-Base interactions energy: -189.045 where: short stacking energy: -77.663 Base-Backbone interact. energy: -0.002 local terms energy: -79.903635 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -262.937877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.937877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.937877 (E_RNA) where: Base-Base interactions energy: -179.879 where: short stacking energy: -64.247 Base-Backbone interact. energy: -0.002 local terms energy: -83.057094 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -22.456 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -219.249342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.249342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.249342 (E_RNA) where: Base-Base interactions energy: -139.527 where: short stacking energy: -65.515 Base-Backbone interact. energy: -0.093 local terms energy: -79.629009 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -22.752 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -239.957155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.957155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.957155 (E_RNA) where: Base-Base interactions energy: -173.143 where: short stacking energy: -65.164 Base-Backbone interact. energy: -0.239 local terms energy: -66.575407 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -18.238 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -97.325876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.325876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.325876 (E_RNA) where: Base-Base interactions energy: -49.760 where: short stacking energy: -29.961 Base-Backbone interact. energy: 0.371 local terms energy: -47.937602 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -10.384 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -100.368553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.368553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.368553 (E_RNA) where: Base-Base interactions energy: -45.012 where: short stacking energy: -31.480 Base-Backbone interact. energy: -0.028 local terms energy: -55.328725 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: 0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -90.252852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.252852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.252852 (E_RNA) where: Base-Base interactions energy: -40.725 where: short stacking energy: -21.981 Base-Backbone interact. energy: -0.171 local terms energy: -49.356719 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -10.357 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: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -83.744102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.744102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.744102 (E_RNA) where: Base-Base interactions energy: -36.586 where: short stacking energy: -18.717 Base-Backbone interact. energy: -0.064 local terms energy: -47.093410 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -6.210 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: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -79.087214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.087214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.087214 (E_RNA) where: Base-Base interactions energy: -42.527 where: short stacking energy: -16.169 Base-Backbone interact. energy: -0.146 local terms energy: -36.414465 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -1.784 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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -268.843220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.843220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.843220 (E_RNA) where: Base-Base interactions energy: -189.104 where: short stacking energy: -78.938 Base-Backbone interact. energy: 0.064 local terms energy: -79.802625 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -10.961 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -268.947160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.947160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.947160 (E_RNA) where: Base-Base interactions energy: -189.425 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.282 local terms energy: -79.240385 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -267.008443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.008443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.008443 (E_RNA) where: Base-Base interactions energy: -183.062 where: short stacking energy: -71.838 Base-Backbone interact. energy: -0.003 local terms energy: -83.943699 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -224.811079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.811079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.811079 (E_RNA) where: Base-Base interactions energy: -157.908 where: short stacking energy: -69.566 Base-Backbone interact. energy: 0.365 local terms energy: -67.268815 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -16.477 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -238.272971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.272971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.272971 (E_RNA) where: Base-Base interactions energy: -170.131 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.007 local terms energy: -68.134539 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -116.567741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.567741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.567741 (E_RNA) where: Base-Base interactions energy: -54.977 where: short stacking energy: -39.079 Base-Backbone interact. energy: -0.125 local terms energy: -61.465428 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -7.347 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: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -110.722278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.722278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.722278 (E_RNA) where: Base-Base interactions energy: -45.754 where: short stacking energy: -43.221 Base-Backbone interact. energy: -0.086 local terms energy: -64.882782 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -12.557 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: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -107.947099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.947099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.947099 (E_RNA) where: Base-Base interactions energy: -60.682 where: short stacking energy: -20.144 Base-Backbone interact. energy: -0.279 local terms energy: -46.986621 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -9.887 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -76.727477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.727477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.727477 (E_RNA) where: Base-Base interactions energy: -27.196 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.050 local terms energy: -49.481620 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -70.334537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.334537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.334537 (E_RNA) where: Base-Base interactions energy: -19.447 where: short stacking energy: -19.214 Base-Backbone interact. energy: -0.340 local terms energy: -50.547914 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: 0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -263.478201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.478201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.478201 (E_RNA) where: Base-Base interactions energy: -185.535 where: short stacking energy: -74.735 Base-Backbone interact. energy: 0.082 local terms energy: -78.024953 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -21.435 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -263.239314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.239314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.239314 (E_RNA) where: Base-Base interactions energy: -179.786 where: short stacking energy: -69.550 Base-Backbone interact. energy: -0.369 local terms energy: -83.084402 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -256.403985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.403985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.403985 (E_RNA) where: Base-Base interactions energy: -183.987 where: short stacking energy: -71.450 Base-Backbone interact. energy: -0.919 local terms energy: -71.497559 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -20.370 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: 45 Temperature: 1.050000 Total energy: -239.987086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.987086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.987086 (E_RNA) where: Base-Base interactions energy: -171.554 where: short stacking energy: -60.889 Base-Backbone interact. energy: -0.100 local terms energy: -68.333467 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -218.271753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.271753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.271753 (E_RNA) where: Base-Base interactions energy: -149.343 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.684 local terms energy: -68.245313 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -97.075020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.075020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.075020 (E_RNA) where: Base-Base interactions energy: -42.742 where: short stacking energy: -32.434 Base-Backbone interact. energy: -0.227 local terms energy: -54.105564 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -116.910704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.910704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.910704 (E_RNA) where: Base-Base interactions energy: -64.975 where: short stacking energy: -24.600 Base-Backbone interact. energy: -0.069 local terms energy: -51.866682 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -87.643662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.643662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.643662 (E_RNA) where: Base-Base interactions energy: -35.489 where: short stacking energy: -26.760 Base-Backbone interact. energy: -0.112 local terms energy: -52.042112 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -4.576 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: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -74.659013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.659013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.659013 (E_RNA) where: Base-Base interactions energy: -27.276 where: short stacking energy: -25.570 Base-Backbone interact. energy: -0.416 local terms energy: -46.966530 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -71.937813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.937813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.937813 (E_RNA) where: Base-Base interactions energy: -39.205 where: short stacking energy: -20.701 Base-Backbone interact. energy: -0.580 local terms energy: -32.152504 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -9.887 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -1.195 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -271.167497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.167497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.167497 (E_RNA) where: Base-Base interactions energy: -189.237 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.001 local terms energy: -81.929062 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -264.537638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.537638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.537638 (E_RNA) where: Base-Base interactions energy: -176.000 where: short stacking energy: -68.263 Base-Backbone interact. energy: -0.007 local terms energy: -88.530409 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -259.881921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.881921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.881921 (E_RNA) where: Base-Base interactions energy: -184.841 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.000 local terms energy: -75.040245 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -11.978 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -239.162856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.162856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.162856 (E_RNA) where: Base-Base interactions energy: -169.034 where: short stacking energy: -66.171 Base-Backbone interact. energy: -0.064 local terms energy: -70.065226 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -218.364211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.364211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.364211 (E_RNA) where: Base-Base interactions energy: -149.804 where: short stacking energy: -64.673 Base-Backbone interact. energy: -0.435 local terms energy: -68.125710 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -107.996207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.996207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.996207 (E_RNA) where: Base-Base interactions energy: -45.366 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.155 local terms energy: -62.475193 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -117.295215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.295215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.295215 (E_RNA) where: Base-Base interactions energy: -61.380 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.913 local terms energy: -55.002210 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -8.613 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -84.554362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.554362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.554362 (E_RNA) where: Base-Base interactions energy: -30.872 where: short stacking energy: -26.479 Base-Backbone interact. energy: 1.035 local terms energy: -54.716833 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: 0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -75.409039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.409039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.409039 (E_RNA) where: Base-Base interactions energy: -30.118 where: short stacking energy: -23.703 Base-Backbone interact. energy: -0.045 local terms energy: -45.245664 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -6.874 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -4.488 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: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -77.697882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.697882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.697882 (E_RNA) where: Base-Base interactions energy: -31.447 where: short stacking energy: -23.593 Base-Backbone interact. energy: -0.810 local terms energy: -45.440589 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -10.107 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: 0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -271.494914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.494914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.494914 (E_RNA) where: Base-Base interactions energy: -187.842 where: short stacking energy: -74.414 Base-Backbone interact. energy: -0.107 local terms energy: -83.545435 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -267.841526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.841526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.841526 (E_RNA) where: Base-Base interactions energy: -188.486 where: short stacking energy: -67.936 Base-Backbone interact. energy: -0.157 local terms energy: -79.197747 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -10.329 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -266.956259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.956259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.956259 (E_RNA) where: Base-Base interactions energy: -186.298 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.516 local terms energy: -80.141991 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -22.435 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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -223.166113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.166113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.166113 (E_RNA) where: Base-Base interactions energy: -150.423 where: short stacking energy: -70.756 Base-Backbone interact. energy: -0.003 local terms energy: -72.740644 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -252.192981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.192981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.192981 (E_RNA) where: Base-Base interactions energy: -168.801 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.001 local terms energy: -83.391837 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -144.205379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.205379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.205379 (E_RNA) where: Base-Base interactions energy: -76.907 where: short stacking energy: -46.042 Base-Backbone interact. energy: -0.031 local terms energy: -67.267331 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -85.050454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.050454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.050454 (E_RNA) where: Base-Base interactions energy: -40.433 where: short stacking energy: -29.377 Base-Backbone interact. energy: 1.519 local terms energy: -46.136601 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -85.158603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.158603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.158603 (E_RNA) where: Base-Base interactions energy: -42.135 where: short stacking energy: -27.610 Base-Backbone interact. energy: -0.666 local terms energy: -42.357570 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -89.929399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.929399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.929399 (E_RNA) where: Base-Base interactions energy: -35.345 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.059 local terms energy: -54.525585 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -84.360892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.360892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.360892 (E_RNA) where: Base-Base interactions energy: -29.648 where: short stacking energy: -20.067 Base-Backbone interact. energy: -0.207 local terms energy: -54.505926 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -274.415878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.415878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.415878 (E_RNA) where: Base-Base interactions energy: -185.375 where: short stacking energy: -74.795 Base-Backbone interact. energy: -0.240 local terms energy: -88.800396 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -270.526123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.526123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.526123 (E_RNA) where: Base-Base interactions energy: -188.959 where: short stacking energy: -77.620 Base-Backbone interact. energy: -0.188 local terms energy: -81.379225 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -23.209 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -256.075791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.075791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.075791 (E_RNA) where: Base-Base interactions energy: -179.793 where: short stacking energy: -69.018 Base-Backbone interact. energy: -0.569 local terms energy: -75.713217 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -229.471640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.471640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.471640 (E_RNA) where: Base-Base interactions energy: -153.198 where: short stacking energy: -72.286 Base-Backbone interact. energy: -0.001 local terms energy: -76.272571 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -21.944 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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -256.968708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.968708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.968708 (E_RNA) where: Base-Base interactions energy: -181.863 where: short stacking energy: -71.073 Base-Backbone interact. energy: -0.003 local terms energy: -75.102651 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -19.859 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -188.530802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.530802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.530802 (E_RNA) where: Base-Base interactions energy: -124.918 where: short stacking energy: -48.786 Base-Backbone interact. energy: -0.221 local terms energy: -63.391937 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -92.789331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.789331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.789331 (E_RNA) where: Base-Base interactions energy: -43.621 where: short stacking energy: -33.160 Base-Backbone interact. energy: 2.847 local terms energy: -52.015376 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -100.730989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.730989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.730989 (E_RNA) where: Base-Base interactions energy: -43.011 where: short stacking energy: -43.011 Base-Backbone interact. energy: -0.001 local terms energy: -57.719475 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -80.565384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.565384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.565384 (E_RNA) where: Base-Base interactions energy: -25.381 where: short stacking energy: -25.381 Base-Backbone interact. energy: -0.051 local terms energy: -55.133060 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -0.994 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -83.044576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.044576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.044576 (E_RNA) where: Base-Base interactions energy: -28.642 where: short stacking energy: -28.642 Base-Backbone interact. energy: 0.017 local terms energy: -54.419028 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -272.149035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.149035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.149035 (E_RNA) where: Base-Base interactions energy: -192.582 where: short stacking energy: -77.812 Base-Backbone interact. energy: -0.500 local terms energy: -79.066993 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -272.946928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.946928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.946928 (E_RNA) where: Base-Base interactions energy: -190.287 where: short stacking energy: -77.587 Base-Backbone interact. energy: -0.000 local terms energy: -82.659652 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -11.447 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -257.749508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.749508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.749508 (E_RNA) where: Base-Base interactions energy: -180.250 where: short stacking energy: -72.162 Base-Backbone interact. energy: -0.003 local terms energy: -77.497145 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -247.971016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.971016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.971016 (E_RNA) where: Base-Base interactions energy: -179.659 where: short stacking energy: -72.068 Base-Backbone interact. energy: -0.032 local terms energy: -68.280036 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -207.114384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.114384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.114384 (E_RNA) where: Base-Base interactions energy: -134.618 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.054 local terms energy: -72.442530 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -231.213541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.213541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.213541 (E_RNA) where: Base-Base interactions energy: -159.826 where: short stacking energy: -63.006 Base-Backbone interact. energy: -0.028 local terms energy: -71.358987 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -99.158062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.158062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.158062 (E_RNA) where: Base-Base interactions energy: -44.708 where: short stacking energy: -23.698 Base-Backbone interact. energy: 0.391 local terms energy: -54.841447 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -91.480245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.480245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.480245 (E_RNA) where: Base-Base interactions energy: -38.364 where: short stacking energy: -35.417 Base-Backbone interact. energy: -0.013 local terms energy: -53.102670 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -10.001 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -84.397914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.397914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.397914 (E_RNA) where: Base-Base interactions energy: -36.185 where: short stacking energy: -23.390 Base-Backbone interact. energy: -0.811 local terms energy: -47.401760 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -11.014 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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -100.711673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.711673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.711673 (E_RNA) where: Base-Base interactions energy: -66.213 where: short stacking energy: -25.255 Base-Backbone interact. energy: 0.422 local terms energy: -34.920637 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -2.526 tors. eta vs tors. theta energy: 4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -269.946364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.946364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.946364 (E_RNA) where: Base-Base interactions energy: -184.910 where: short stacking energy: -69.598 Base-Backbone interact. energy: -0.002 local terms energy: -85.035057 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -23.313 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -274.335496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.335496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.335496 (E_RNA) where: Base-Base interactions energy: -189.215 where: short stacking energy: -77.105 Base-Backbone interact. energy: -0.002 local terms energy: -85.118506 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -24.389 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -262.192251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.192251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.192251 (E_RNA) where: Base-Base interactions energy: -175.268 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.001 local terms energy: -86.922650 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -261.223786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.223786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.223786 (E_RNA) where: Base-Base interactions energy: -179.782 where: short stacking energy: -75.236 Base-Backbone interact. energy: 0.929 local terms energy: -82.371308 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -256.279727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.279727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.279727 (E_RNA) where: Base-Base interactions energy: -178.800 where: short stacking energy: -72.545 Base-Backbone interact. energy: -0.015 local terms energy: -77.464065 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -206.180092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.180092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.180092 (E_RNA) where: Base-Base interactions energy: -133.974 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.399 local terms energy: -71.807279 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -93.339501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.339501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.339501 (E_RNA) where: Base-Base interactions energy: -32.347 where: short stacking energy: -32.347 Base-Backbone interact. energy: -0.055 local terms energy: -60.937741 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -7.754 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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -85.937800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.937800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.937800 (E_RNA) where: Base-Base interactions energy: -25.678 where: short stacking energy: -25.396 Base-Backbone interact. energy: -0.551 local terms energy: -59.709036 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -115.278522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.278522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.278522 (E_RNA) where: Base-Base interactions energy: -69.181 where: short stacking energy: -22.518 Base-Backbone interact. energy: -0.023 local terms energy: -46.073829 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: 2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -82.725227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.725227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.725227 (E_RNA) where: Base-Base interactions energy: -27.006 where: short stacking energy: -27.006 Base-Backbone interact. energy: -0.415 local terms energy: -55.303391 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -273.982938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.982938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.982938 (E_RNA) where: Base-Base interactions energy: -188.890 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.001 local terms energy: -85.091948 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -22.340 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: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -272.244669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.244669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.244669 (E_RNA) where: Base-Base interactions energy: -185.349 where: short stacking energy: -71.446 Base-Backbone interact. energy: -0.042 local terms energy: -86.853481 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -250.591829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.591829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.591829 (E_RNA) where: Base-Base interactions energy: -178.383 where: short stacking energy: -71.930 Base-Backbone interact. energy: 0.269 local terms energy: -72.477906 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -22.711 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -258.214520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.214520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.214520 (E_RNA) where: Base-Base interactions energy: -176.179 where: short stacking energy: -72.502 Base-Backbone interact. energy: -0.443 local terms energy: -81.591965 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -21.517 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: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -253.373162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.373162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.373162 (E_RNA) where: Base-Base interactions energy: -178.851 where: short stacking energy: -65.043 Base-Backbone interact. energy: -0.090 local terms energy: -74.432071 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -208.043544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.043544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.043544 (E_RNA) where: Base-Base interactions energy: -134.579 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.014 local terms energy: -73.450510 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -10.340 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -89.593259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.593259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.593259 (E_RNA) where: Base-Base interactions energy: -42.067 where: short stacking energy: -26.707 Base-Backbone interact. energy: -0.217 local terms energy: -47.308674 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -159.955633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.955633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.955633 (E_RNA) where: Base-Base interactions energy: -96.619 where: short stacking energy: -39.038 Base-Backbone interact. energy: -0.134 local terms energy: -63.202869 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -78.855462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.855462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.855462 (E_RNA) where: Base-Base interactions energy: -27.461 where: short stacking energy: -26.033 Base-Backbone interact. energy: -0.038 local terms energy: -51.356034 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -4.373 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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -79.572095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.572095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.572095 (E_RNA) where: Base-Base interactions energy: -27.553 where: short stacking energy: -27.553 Base-Backbone interact. energy: -0.096 local terms energy: -51.923225 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -268.118961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.118961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.118961 (E_RNA) where: Base-Base interactions energy: -181.792 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.010 local terms energy: -86.317265 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -23.164 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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -269.962684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.962684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.962684 (E_RNA) where: Base-Base interactions energy: -186.498 where: short stacking energy: -75.706 Base-Backbone interact. energy: -0.001 local terms energy: -83.463795 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -21.270 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -262.266829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.266829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.266829 (E_RNA) where: Base-Base interactions energy: -180.968 where: short stacking energy: -70.032 Base-Backbone interact. energy: 0.256 local terms energy: -81.554962 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -250.652580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.652580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.652580 (E_RNA) where: Base-Base interactions energy: -177.717 where: short stacking energy: -67.061 Base-Backbone interact. energy: 0.022 local terms energy: -72.957850 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -5.669 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -168.169462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.169462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.169462 (E_RNA) where: Base-Base interactions energy: -103.204 where: short stacking energy: -56.610 Base-Backbone interact. energy: -0.189 local terms energy: -64.776812 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -11.420 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -229.770002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.770002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.770002 (E_RNA) where: Base-Base interactions energy: -157.817 where: short stacking energy: -61.608 Base-Backbone interact. energy: -0.405 local terms energy: -71.547927 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -16.721 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -209.572718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.572718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.572718 (E_RNA) where: Base-Base interactions energy: -139.057 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.023 local terms energy: -70.493463 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -83.847447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.847447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.847447 (E_RNA) where: Base-Base interactions energy: -27.952 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.127 local terms energy: -55.768454 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -4.100 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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -100.096533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.096533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.096533 (E_RNA) where: Base-Base interactions energy: -45.132 where: short stacking energy: -27.885 Base-Backbone interact. energy: -0.063 local terms energy: -54.901634 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -77.580793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.580793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.580793 (E_RNA) where: Base-Base interactions energy: -23.176 where: short stacking energy: -23.176 Base-Backbone interact. energy: -0.017 local terms energy: -54.388037 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -272.653796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.653796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.653796 (E_RNA) where: Base-Base interactions energy: -188.876 where: short stacking energy: -78.467 Base-Backbone interact. energy: -0.001 local terms energy: -83.776074 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -23.499 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -263.831013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.831013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.831013 (E_RNA) where: Base-Base interactions energy: -187.537 where: short stacking energy: -75.516 Base-Backbone interact. energy: -0.000 local terms energy: -76.293306 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -20.846 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -266.129856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.129856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.129856 (E_RNA) where: Base-Base interactions energy: -179.218 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.041 local terms energy: -86.871193 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -22.035 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -260.180825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.180825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.180825 (E_RNA) where: Base-Base interactions energy: -182.743 where: short stacking energy: -70.345 Base-Backbone interact. energy: -0.002 local terms energy: -77.435400 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -22.380 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -152.126147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.126147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.126147 (E_RNA) where: Base-Base interactions energy: -87.079 where: short stacking energy: -46.442 Base-Backbone interact. energy: -0.749 local terms energy: -64.297726 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -9.061 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -257.424932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.424932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.424932 (E_RNA) where: Base-Base interactions energy: -174.531 where: short stacking energy: -65.435 Base-Backbone interact. energy: -0.109 local terms energy: -82.785505 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -249.412222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.412222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.412222 (E_RNA) where: Base-Base interactions energy: -172.887 where: short stacking energy: -61.811 Base-Backbone interact. energy: -0.003 local terms energy: -76.522233 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -86.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.734014 (E_RNA) where: Base-Base interactions energy: -41.996 where: short stacking energy: -32.266 Base-Backbone interact. energy: -0.952 local terms energy: -43.786825 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -8.311 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -87.445706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.445706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.445706 (E_RNA) where: Base-Base interactions energy: -37.414 where: short stacking energy: -24.469 Base-Backbone interact. energy: -0.136 local terms energy: -49.895406 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -80.338939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.338939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.338939 (E_RNA) where: Base-Base interactions energy: -22.886 where: short stacking energy: -22.381 Base-Backbone interact. energy: -0.423 local terms energy: -57.029920 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -265.861941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.861941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.861941 (E_RNA) where: Base-Base interactions energy: -188.973 where: short stacking energy: -73.263 Base-Backbone interact. energy: -0.018 local terms energy: -76.870952 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -268.832988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.832988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.832988 (E_RNA) where: Base-Base interactions energy: -190.264 where: short stacking energy: -78.071 Base-Backbone interact. energy: -0.000 local terms energy: -78.568941 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -19.856 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -259.837775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.837775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.837775 (E_RNA) where: Base-Base interactions energy: -183.538 where: short stacking energy: -68.868 Base-Backbone interact. energy: -0.005 local terms energy: -76.295200 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -254.800729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.800729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.800729 (E_RNA) where: Base-Base interactions energy: -182.706 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.003 local terms energy: -72.092406 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -251.112434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.112434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.112434 (E_RNA) where: Base-Base interactions energy: -182.364 where: short stacking energy: -79.241 Base-Backbone interact. energy: 0.432 local terms energy: -69.180275 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -156.276833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.276833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.276833 (E_RNA) where: Base-Base interactions energy: -89.262 where: short stacking energy: -48.042 Base-Backbone interact. energy: -0.029 local terms energy: -66.985251 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -249.009571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.009571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.009571 (E_RNA) where: Base-Base interactions energy: -171.173 where: short stacking energy: -64.939 Base-Backbone interact. energy: -0.705 local terms energy: -77.132262 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -138.082624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.082624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.082624 (E_RNA) where: Base-Base interactions energy: -78.285 where: short stacking energy: -38.127 Base-Backbone interact. energy: -0.315 local terms energy: -59.481765 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -80.967019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.967019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.967019 (E_RNA) where: Base-Base interactions energy: -33.464 where: short stacking energy: -19.085 Base-Backbone interact. energy: -0.955 local terms energy: -46.548126 where: bonds (distance) C4'-P energy: -7.010 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -8.258 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: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -71.937392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.937392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.937392 (E_RNA) where: Base-Base interactions energy: -17.599 where: short stacking energy: -17.599 Base-Backbone interact. energy: -1.342 local terms energy: -52.996636 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -264.538612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.538612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.538612 (E_RNA) where: Base-Base interactions energy: -184.038 where: short stacking energy: -71.373 Base-Backbone interact. energy: -1.056 local terms energy: -79.444469 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -266.029770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.029770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.029770 (E_RNA) where: Base-Base interactions energy: -184.435 where: short stacking energy: -72.826 Base-Backbone interact. energy: -0.001 local terms energy: -81.593663 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -260.218462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.218462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.218462 (E_RNA) where: Base-Base interactions energy: -180.676 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.092 local terms energy: -79.450907 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -21.988 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: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -263.680667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.680667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.680667 (E_RNA) where: Base-Base interactions energy: -182.693 where: short stacking energy: -72.426 Base-Backbone interact. energy: -0.104 local terms energy: -80.883420 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -254.209406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.209406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.209406 (E_RNA) where: Base-Base interactions energy: -174.792 where: short stacking energy: -70.367 Base-Backbone interact. energy: -0.148 local terms energy: -79.269426 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -24.670 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -253.542181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.542181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.542181 (E_RNA) where: Base-Base interactions energy: -176.042 where: short stacking energy: -70.314 Base-Backbone interact. energy: -0.107 local terms energy: -77.392416 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -162.172536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.172536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.172536 (E_RNA) where: Base-Base interactions energy: -99.554 where: short stacking energy: -38.403 Base-Backbone interact. energy: -1.430 local terms energy: -61.188793 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -162.797254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.797254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.797254 (E_RNA) where: Base-Base interactions energy: -103.468 where: short stacking energy: -51.281 Base-Backbone interact. energy: 0.834 local terms energy: -60.162733 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -88.206530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.206530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.206530 (E_RNA) where: Base-Base interactions energy: -46.479 where: short stacking energy: -27.816 Base-Backbone interact. energy: -0.388 local terms energy: -41.339881 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -3.809 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -85.646607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.646607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.646607 (E_RNA) where: Base-Base interactions energy: -32.872 where: short stacking energy: -30.800 Base-Backbone interact. energy: 2.133 local terms energy: -54.906963 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -276.500766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.500766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.500766 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -79.475 Base-Backbone interact. energy: -0.262 local terms energy: -81.530762 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -11.709 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: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -265.853338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.853338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.853338 (E_RNA) where: Base-Base interactions energy: -187.725 where: short stacking energy: -73.517 Base-Backbone interact. energy: -0.110 local terms energy: -78.018044 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -262.982651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.982651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.982651 (E_RNA) where: Base-Base interactions energy: -178.641 where: short stacking energy: -67.930 Base-Backbone interact. energy: -0.210 local terms energy: -84.131553 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -260.265749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.265749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.265749 (E_RNA) where: Base-Base interactions energy: -185.418 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.001 local terms energy: -74.846417 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -21.813 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -252.922115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.922115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.922115 (E_RNA) where: Base-Base interactions energy: -183.170 where: short stacking energy: -69.200 Base-Backbone interact. energy: -0.044 local terms energy: -69.707587 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -17.909 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: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -247.452140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.452140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.452140 (E_RNA) where: Base-Base interactions energy: -169.466 where: short stacking energy: -62.084 Base-Backbone interact. energy: -0.009 local terms energy: -77.977675 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -13.543 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: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -180.881082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.881082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.881082 (E_RNA) where: Base-Base interactions energy: -124.561 where: short stacking energy: -46.019 Base-Backbone interact. energy: 1.390 local terms energy: -57.710063 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -159.923020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.923020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.923020 (E_RNA) where: Base-Base interactions energy: -92.504 where: short stacking energy: -47.971 Base-Backbone interact. energy: -0.407 local terms energy: -67.011417 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -14.738 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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -89.285763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.285763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.285763 (E_RNA) where: Base-Base interactions energy: -34.358 where: short stacking energy: -26.271 Base-Backbone interact. energy: -0.785 local terms energy: -54.142676 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -70.663512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.663512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.663512 (E_RNA) where: Base-Base interactions energy: -30.261 where: short stacking energy: -24.988 Base-Backbone interact. energy: -0.073 local terms energy: -40.329414 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -268.621422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.621422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.621422 (E_RNA) where: Base-Base interactions energy: -183.109 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.000 local terms energy: -85.512045 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -269.437647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.437647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.437647 (E_RNA) where: Base-Base interactions energy: -187.186 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.175 local terms energy: -82.076441 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -11.578 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -264.647968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.647968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.647968 (E_RNA) where: Base-Base interactions energy: -184.805 where: short stacking energy: -77.907 Base-Backbone interact. energy: 0.017 local terms energy: -79.860095 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -23.906 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -252.139129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.139129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.139129 (E_RNA) where: Base-Base interactions energy: -173.166 where: short stacking energy: -64.660 Base-Backbone interact. energy: -0.141 local terms energy: -78.832071 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -20.480 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -253.845209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.845209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.845209 (E_RNA) where: Base-Base interactions energy: -172.595 where: short stacking energy: -68.358 Base-Backbone interact. energy: -0.007 local terms energy: -81.243234 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -252.092829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.092829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.092829 (E_RNA) where: Base-Base interactions energy: -175.781 where: short stacking energy: -73.602 Base-Backbone interact. energy: -0.010 local terms energy: -76.302676 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -22.264 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -168.572468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.572468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.572468 (E_RNA) where: Base-Base interactions energy: -105.761 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.082 local terms energy: -62.729521 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -8.110 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -140.952428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.952428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.952428 (E_RNA) where: Base-Base interactions energy: -89.367 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.153 local terms energy: -51.432465 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -86.661900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.661900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.661900 (E_RNA) where: Base-Base interactions energy: -31.792 where: short stacking energy: -20.026 Base-Backbone interact. energy: -0.063 local terms energy: -54.806517 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -78.461761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.461761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.461761 (E_RNA) where: Base-Base interactions energy: -26.406 where: short stacking energy: -13.738 Base-Backbone interact. energy: -0.250 local terms energy: -51.805545 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -266.718158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.718158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.718158 (E_RNA) where: Base-Base interactions energy: -187.719 where: short stacking energy: -74.308 Base-Backbone interact. energy: -0.003 local terms energy: -78.995938 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -268.344166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.344166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.344166 (E_RNA) where: Base-Base interactions energy: -189.011 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.000 local terms energy: -79.333296 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -264.279425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.279425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.279425 (E_RNA) where: Base-Base interactions energy: -177.779 where: short stacking energy: -69.085 Base-Backbone interact. energy: -0.099 local terms energy: -86.401019 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -23.429 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: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -252.198574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.198574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.198574 (E_RNA) where: Base-Base interactions energy: -183.233 where: short stacking energy: -68.915 Base-Backbone interact. energy: -0.001 local terms energy: -68.964892 where: bonds (distance) C4'-P energy: -6.427 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -260.536901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.536901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.536901 (E_RNA) where: Base-Base interactions energy: -178.838 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.243 local terms energy: -81.455657 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -19.134 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -250.578262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.578262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.578262 (E_RNA) where: Base-Base interactions energy: -176.046 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.004 local terms energy: -74.528645 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -199.241332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.241332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.241332 (E_RNA) where: Base-Base interactions energy: -133.039 where: short stacking energy: -52.619 Base-Backbone interact. energy: -0.011 local terms energy: -66.190650 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -92.501797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.501797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.501797 (E_RNA) where: Base-Base interactions energy: -36.804 where: short stacking energy: -28.383 Base-Backbone interact. energy: -0.684 local terms energy: -55.012982 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -79.258752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.258752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.258752 (E_RNA) where: Base-Base interactions energy: -25.940 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.836 local terms energy: -52.482936 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: 3.535 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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -78.650633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.650633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.650633 (E_RNA) where: Base-Base interactions energy: -32.491 where: short stacking energy: -27.880 Base-Backbone interact. energy: 1.215 local terms energy: -47.375210 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -5.265 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -265.957972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.957972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.957972 (E_RNA) where: Base-Base interactions energy: -183.912 where: short stacking energy: -71.165 Base-Backbone interact. energy: -0.106 local terms energy: -81.940379 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -272.433929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.433929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.433929 (E_RNA) where: Base-Base interactions energy: -192.262 where: short stacking energy: -78.403 Base-Backbone interact. energy: -0.280 local terms energy: -79.892666 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -272.411618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.411618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.411618 (E_RNA) where: Base-Base interactions energy: -192.142 where: short stacking energy: -76.423 Base-Backbone interact. energy: 1.506 local terms energy: -81.776260 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -13.729 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -258.268436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.268436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.268436 (E_RNA) where: Base-Base interactions energy: -181.561 where: short stacking energy: -75.914 Base-Backbone interact. energy: 0.938 local terms energy: -77.646073 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -254.002655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.002655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.002655 (E_RNA) where: Base-Base interactions energy: -175.070 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.055 local terms energy: -78.877369 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -250.601800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.601800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.601800 (E_RNA) where: Base-Base interactions energy: -173.255 where: short stacking energy: -66.457 Base-Backbone interact. energy: -0.043 local terms energy: -77.304153 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -237.465136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.465136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.465136 (E_RNA) where: Base-Base interactions energy: -170.805 where: short stacking energy: -67.465 Base-Backbone interact. energy: -0.003 local terms energy: -66.656631 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -111.892497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.892497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.892497 (E_RNA) where: Base-Base interactions energy: -60.874 where: short stacking energy: -33.710 Base-Backbone interact. energy: -0.107 local terms energy: -50.912220 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -94.781751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.781751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.781751 (E_RNA) where: Base-Base interactions energy: -42.519 where: short stacking energy: -31.473 Base-Backbone interact. energy: -0.011 local terms energy: -52.251215 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -78.893505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.893505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.893505 (E_RNA) where: Base-Base interactions energy: -34.313 where: short stacking energy: -34.313 Base-Backbone interact. energy: -0.120 local terms energy: -44.460808 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -271.890325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.890325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.890325 (E_RNA) where: Base-Base interactions energy: -190.941 where: short stacking energy: -76.081 Base-Backbone interact. energy: 0.538 local terms energy: -81.487010 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.446 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: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -265.391425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.391425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.391425 (E_RNA) where: Base-Base interactions energy: -183.793 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.033 local terms energy: -81.565785 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -263.321492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.321492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.321492 (E_RNA) where: Base-Base interactions energy: -185.172 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.036 local terms energy: -78.113094 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -266.927542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.927542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.927542 (E_RNA) where: Base-Base interactions energy: -189.372 where: short stacking energy: -71.953 Base-Backbone interact. energy: -0.037 local terms energy: -77.518870 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -233.498084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.498084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.498084 (E_RNA) where: Base-Base interactions energy: -163.244 where: short stacking energy: -64.649 Base-Backbone interact. energy: -0.083 local terms energy: -70.170800 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -232.630320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.630320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.630320 (E_RNA) where: Base-Base interactions energy: -164.299 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.133 local terms energy: -68.198116 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -15.672 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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -244.885901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.885901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.885901 (E_RNA) where: Base-Base interactions energy: -172.421 where: short stacking energy: -66.208 Base-Backbone interact. energy: -0.001 local terms energy: -72.463339 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -21.856 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: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -128.617148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.617148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.617148 (E_RNA) where: Base-Base interactions energy: -77.778 where: short stacking energy: -24.820 Base-Backbone interact. energy: -0.839 local terms energy: -50.000385 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -75.469847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.469847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.469847 (E_RNA) where: Base-Base interactions energy: -19.727 where: short stacking energy: -19.662 Base-Backbone interact. energy: -0.116 local terms energy: -55.626949 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -79.407767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.407767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.407767 (E_RNA) where: Base-Base interactions energy: -28.482 where: short stacking energy: -23.157 Base-Backbone interact. energy: 0.779 local terms energy: -51.705532 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -271.415657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.415657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.415657 (E_RNA) where: Base-Base interactions energy: -188.993 where: short stacking energy: -75.053 Base-Backbone interact. energy: -0.002 local terms energy: -82.419951 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -267.730876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.730876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.730876 (E_RNA) where: Base-Base interactions energy: -184.719 where: short stacking energy: -73.864 Base-Backbone interact. energy: -0.018 local terms energy: -82.993486 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -264.689466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.689466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.689466 (E_RNA) where: Base-Base interactions energy: -183.013 where: short stacking energy: -70.203 Base-Backbone interact. energy: -0.028 local terms energy: -81.648591 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -19.884 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -252.209696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.209696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.209696 (E_RNA) where: Base-Base interactions energy: -176.035 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.058 local terms energy: -76.116964 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -20.392 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: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -252.721560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.721560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.721560 (E_RNA) where: Base-Base interactions energy: -175.845 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.014 local terms energy: -76.862514 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -10.935 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -246.030474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.030474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.030474 (E_RNA) where: Base-Base interactions energy: -170.722 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.158 local terms energy: -75.151140 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -248.413494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.413494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.413494 (E_RNA) where: Base-Base interactions energy: -174.944 where: short stacking energy: -69.091 Base-Backbone interact. energy: -0.001 local terms energy: -73.468262 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -21.322 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: 61 Temperature: 1.250000 Total energy: -122.530409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.530409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.530409 (E_RNA) where: Base-Base interactions energy: -64.686 where: short stacking energy: -28.855 Base-Backbone interact. energy: 1.151 local terms energy: -58.995207 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -10.115 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -84.964942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.964942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.964942 (E_RNA) where: Base-Base interactions energy: -31.261 where: short stacking energy: -18.829 Base-Backbone interact. energy: 0.334 local terms energy: -54.037886 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -70.045047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.045047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.045047 (E_RNA) where: Base-Base interactions energy: -17.055 where: short stacking energy: -15.925 Base-Backbone interact. energy: -0.169 local terms energy: -52.821065 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -263.907108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.907108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.907108 (E_RNA) where: Base-Base interactions energy: -180.003 where: short stacking energy: -72.440 Base-Backbone interact. energy: -0.072 local terms energy: -83.832425 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -268.345137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.345137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.345137 (E_RNA) where: Base-Base interactions energy: -188.011 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.066 local terms energy: -80.267785 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -268.644023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.644023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.644023 (E_RNA) where: Base-Base interactions energy: -187.066 where: short stacking energy: -76.017 Base-Backbone interact. energy: -0.048 local terms energy: -81.530065 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -255.898345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.898345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.898345 (E_RNA) where: Base-Base interactions energy: -179.777 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.003 local terms energy: -76.118765 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -22.555 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: 62 Temperature: 1.100000 Total energy: -257.294637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.294637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.294637 (E_RNA) where: Base-Base interactions energy: -177.445 where: short stacking energy: -72.580 Base-Backbone interact. energy: -0.076 local terms energy: -79.773770 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -253.049354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.049354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.049354 (E_RNA) where: Base-Base interactions energy: -177.865 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.409 local terms energy: -74.775672 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -232.329316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.329316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.329316 (E_RNA) where: Base-Base interactions energy: -156.042 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.305 local terms energy: -75.983127 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -93.232172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.232172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.232172 (E_RNA) where: Base-Base interactions energy: -38.585 where: short stacking energy: -29.055 Base-Backbone interact. energy: -0.506 local terms energy: -54.140246 where: bonds (distance) C4'-P energy: -10.309 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -87.729987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.729987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.729987 (E_RNA) where: Base-Base interactions energy: -34.353 where: short stacking energy: -32.184 Base-Backbone interact. energy: 0.234 local terms energy: -53.611256 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -6.441 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -78.314481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.314481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.314481 (E_RNA) where: Base-Base interactions energy: -27.460 where: short stacking energy: -24.751 Base-Backbone interact. energy: -0.114 local terms energy: -50.740472 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -272.706928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.706928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.706928 (E_RNA) where: Base-Base interactions energy: -189.442 where: short stacking energy: -72.379 Base-Backbone interact. energy: -0.004 local terms energy: -83.261231 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -262.049462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.049462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.049462 (E_RNA) where: Base-Base interactions energy: -183.136 where: short stacking energy: -73.719 Base-Backbone interact. energy: -0.004 local terms energy: -78.908612 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -267.654123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.654123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.654123 (E_RNA) where: Base-Base interactions energy: -185.661 where: short stacking energy: -76.243 Base-Backbone interact. energy: -0.001 local terms energy: -81.991893 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -23.063 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -247.829964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.829964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.829964 (E_RNA) where: Base-Base interactions energy: -169.680 where: short stacking energy: -64.840 Base-Backbone interact. energy: -0.001 local terms energy: -78.149576 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -253.779437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.779437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.779437 (E_RNA) where: Base-Base interactions energy: -177.353 where: short stacking energy: -63.669 Base-Backbone interact. energy: -0.026 local terms energy: -76.399725 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -19.972 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: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -249.729037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.729037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.729037 (E_RNA) where: Base-Base interactions energy: -174.349 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.038 local terms energy: -75.341374 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -228.993004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.993004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.993004 (E_RNA) where: Base-Base interactions energy: -156.617 where: short stacking energy: -62.745 Base-Backbone interact. energy: -0.069 local terms energy: -72.307420 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -85.221028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.221028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.221028 (E_RNA) where: Base-Base interactions energy: -40.353 where: short stacking energy: -31.307 Base-Backbone interact. energy: -0.049 local terms energy: -44.818916 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -2.991 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -84.505424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.505424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.505424 (E_RNA) where: Base-Base interactions energy: -31.120 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.831 local terms energy: -52.553810 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -8.500 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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -77.339293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.339293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.339293 (E_RNA) where: Base-Base interactions energy: -30.464 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.149 local terms energy: -46.726195 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -0.230 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -271.399874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.399874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.399874 (E_RNA) where: Base-Base interactions energy: -182.620 where: short stacking energy: -80.579 Base-Backbone interact. energy: -0.020 local terms energy: -88.759607 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -260.439465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.439465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.439465 (E_RNA) where: Base-Base interactions energy: -187.404 where: short stacking energy: -72.472 Base-Backbone interact. energy: -0.042 local terms energy: -72.993650 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -22.347 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: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -263.151808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.151808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.151808 (E_RNA) where: Base-Base interactions energy: -184.811 where: short stacking energy: -74.655 Base-Backbone interact. energy: -0.069 local terms energy: -78.270996 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -257.116282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.116282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.116282 (E_RNA) where: Base-Base interactions energy: -173.299 where: short stacking energy: -69.323 Base-Backbone interact. energy: -0.003 local terms energy: -83.813741 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -255.772895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.772895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.772895 (E_RNA) where: Base-Base interactions energy: -175.965 where: short stacking energy: -73.058 Base-Backbone interact. energy: -0.559 local terms energy: -79.248553 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -245.709689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.709689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.709689 (E_RNA) where: Base-Base interactions energy: -176.291 where: short stacking energy: -65.041 Base-Backbone interact. energy: -0.012 local terms energy: -69.406655 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -227.224535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.224535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.224535 (E_RNA) where: Base-Base interactions energy: -155.134 where: short stacking energy: -60.134 Base-Backbone interact. energy: -0.049 local terms energy: -72.041742 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -81.196850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.196850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.196850 (E_RNA) where: Base-Base interactions energy: -21.678 where: short stacking energy: -22.478 Base-Backbone interact. energy: -0.070 local terms energy: -59.448341 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -10.431 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -92.848176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.848176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.848176 (E_RNA) where: Base-Base interactions energy: -36.655 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.749 local terms energy: -55.444355 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -80.995247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.995247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.995247 (E_RNA) where: Base-Base interactions energy: -25.699 where: short stacking energy: -16.018 Base-Backbone interact. energy: -0.104 local terms energy: -55.192133 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -270.137918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.137918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.137918 (E_RNA) where: Base-Base interactions energy: -186.298 where: short stacking energy: -72.544 Base-Backbone interact. energy: -0.581 local terms energy: -83.258297 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -266.752385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.752385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.752385 (E_RNA) where: Base-Base interactions energy: -191.567 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.640 local terms energy: -74.545219 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -21.930 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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -264.753969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.753969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.753969 (E_RNA) where: Base-Base interactions energy: -182.147 where: short stacking energy: -71.721 Base-Backbone interact. energy: -0.691 local terms energy: -81.916256 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -7.181 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -261.156043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.156043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.156043 (E_RNA) where: Base-Base interactions energy: -177.748 where: short stacking energy: -68.555 Base-Backbone interact. energy: -0.098 local terms energy: -83.310651 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -257.307096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.307096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.307096 (E_RNA) where: Base-Base interactions energy: -181.196 where: short stacking energy: -69.513 Base-Backbone interact. energy: -0.003 local terms energy: -76.108262 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -239.816380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.816380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.816380 (E_RNA) where: Base-Base interactions energy: -159.974 where: short stacking energy: -66.810 Base-Backbone interact. energy: 0.497 local terms energy: -80.339261 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -227.736613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.736613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.736613 (E_RNA) where: Base-Base interactions energy: -161.377 where: short stacking energy: -66.974 Base-Backbone interact. energy: -0.188 local terms energy: -66.171864 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -78.261532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.261532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.261532 (E_RNA) where: Base-Base interactions energy: -20.475 where: short stacking energy: -20.475 Base-Backbone interact. energy: -0.207 local terms energy: -57.578909 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -82.659279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.659279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.659279 (E_RNA) where: Base-Base interactions energy: -36.161 where: short stacking energy: -26.117 Base-Backbone interact. energy: -0.603 local terms energy: -45.894982 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: 4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -78.687856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.687856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.687856 (E_RNA) where: Base-Base interactions energy: -31.528 where: short stacking energy: -24.460 Base-Backbone interact. energy: 1.075 local terms energy: -48.235353 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -274.907894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.907894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.907894 (E_RNA) where: Base-Base interactions energy: -189.914 where: short stacking energy: -78.832 Base-Backbone interact. energy: -0.470 local terms energy: -84.524404 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -263.065686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.065686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.065686 (E_RNA) where: Base-Base interactions energy: -181.808 where: short stacking energy: -72.651 Base-Backbone interact. energy: -0.122 local terms energy: -81.135191 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -263.245273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.245273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.245273 (E_RNA) where: Base-Base interactions energy: -181.753 where: short stacking energy: -72.305 Base-Backbone interact. energy: 0.203 local terms energy: -81.696027 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -22.974 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -254.187079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.187079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.187079 (E_RNA) where: Base-Base interactions energy: -181.153 where: short stacking energy: -70.062 Base-Backbone interact. energy: -0.012 local terms energy: -73.022050 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -21.712 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -245.531009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.531009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.531009 (E_RNA) where: Base-Base interactions energy: -169.771 where: short stacking energy: -63.088 Base-Backbone interact. energy: -0.177 local terms energy: -75.582507 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -247.174971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.174971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.174971 (E_RNA) where: Base-Base interactions energy: -169.790 where: short stacking energy: -61.856 Base-Backbone interact. energy: 0.002 local terms energy: -77.387532 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -239.159777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.159777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.159777 (E_RNA) where: Base-Base interactions energy: -165.731 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.039 local terms energy: -73.390271 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -87.254898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.254898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.254898 (E_RNA) where: Base-Base interactions energy: -27.401 where: short stacking energy: -27.584 Base-Backbone interact. energy: -0.308 local terms energy: -59.545809 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -83.516221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.516221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.516221 (E_RNA) where: Base-Base interactions energy: -33.967 where: short stacking energy: -19.205 Base-Backbone interact. energy: 0.567 local terms energy: -50.116689 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -71.473992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.473992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.473992 (E_RNA) where: Base-Base interactions energy: -21.183 where: short stacking energy: -18.371 Base-Backbone interact. energy: -0.071 local terms energy: -50.220312 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -269.585887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.585887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.585887 (E_RNA) where: Base-Base interactions energy: -187.852 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.680 local terms energy: -81.054294 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -273.210186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.210186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.210186 (E_RNA) where: Base-Base interactions energy: -192.527 where: short stacking energy: -79.303 Base-Backbone interact. energy: -0.000 local terms energy: -80.682645 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -263.025043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.025043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.025043 (E_RNA) where: Base-Base interactions energy: -186.128 where: short stacking energy: -71.594 Base-Backbone interact. energy: -0.148 local terms energy: -76.749417 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -253.623748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.623748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.623748 (E_RNA) where: Base-Base interactions energy: -181.293 where: short stacking energy: -73.189 Base-Backbone interact. energy: -0.492 local terms energy: -71.839503 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -253.453137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.453137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.453137 (E_RNA) where: Base-Base interactions energy: -178.410 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.101 local terms energy: -74.942170 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -20.326 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -244.745809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.745809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.745809 (E_RNA) where: Base-Base interactions energy: -172.690 where: short stacking energy: -66.526 Base-Backbone interact. energy: -0.105 local terms energy: -71.951039 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -6.522 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: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -217.124986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.124986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.124986 (E_RNA) where: Base-Base interactions energy: -145.562 where: short stacking energy: -57.500 Base-Backbone interact. energy: -0.291 local terms energy: -71.271804 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -18.180 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -93.422416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.422416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.422416 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -34.933 Base-Backbone interact. energy: -0.069 local terms energy: -58.419752 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -78.950006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.950006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.950006 (E_RNA) where: Base-Base interactions energy: -23.360 where: short stacking energy: -16.821 Base-Backbone interact. energy: -0.212 local terms energy: -55.377618 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -83.421082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.421082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.421082 (E_RNA) where: Base-Base interactions energy: -34.037 where: short stacking energy: -24.666 Base-Backbone interact. energy: 0.083 local terms energy: -49.466490 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -267.769907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.769907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.769907 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -78.584 Base-Backbone interact. energy: -0.005 local terms energy: -73.094231 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -273.088635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.088635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.088635 (E_RNA) where: Base-Base interactions energy: -190.978 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.747 local terms energy: -81.363984 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -264.854280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.854280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.854280 (E_RNA) where: Base-Base interactions energy: -187.816 where: short stacking energy: -71.831 Base-Backbone interact. energy: -0.003 local terms energy: -77.035570 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -264.126048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.126048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.126048 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.001 local terms energy: -73.494024 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -258.421544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.421544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.421544 (E_RNA) where: Base-Base interactions energy: -185.618 where: short stacking energy: -72.385 Base-Backbone interact. energy: -0.101 local terms energy: -72.702686 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -252.607378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.607378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.607378 (E_RNA) where: Base-Base interactions energy: -169.409 where: short stacking energy: -60.232 Base-Backbone interact. energy: 0.164 local terms energy: -83.361740 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -236.554006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.554006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.554006 (E_RNA) where: Base-Base interactions energy: -170.600 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.015 local terms energy: -65.938882 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -3.416 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -79.602135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.602135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.602135 (E_RNA) where: Base-Base interactions energy: -28.682 where: short stacking energy: -24.933 Base-Backbone interact. energy: -0.404 local terms energy: -50.516691 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -89.082003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.082003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.082003 (E_RNA) where: Base-Base interactions energy: -41.168 where: short stacking energy: -23.873 Base-Backbone interact. energy: -0.149 local terms energy: -47.765113 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -11.266 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -6.581 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: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -77.164707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.164707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.164707 (E_RNA) where: Base-Base interactions energy: -27.073 where: short stacking energy: -22.662 Base-Backbone interact. energy: -0.348 local terms energy: -49.744356 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -9.879 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -0.650 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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -263.827679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.827679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.827679 (E_RNA) where: Base-Base interactions energy: -176.309 where: short stacking energy: -68.653 Base-Backbone interact. energy: -0.209 local terms energy: -87.309794 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -20.554 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: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -270.267992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.267992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.267992 (E_RNA) where: Base-Base interactions energy: -191.155 where: short stacking energy: -74.707 Base-Backbone interact. energy: -0.003 local terms energy: -79.109585 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -23.733 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -262.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.804456 (E_RNA) where: Base-Base interactions energy: -179.913 where: short stacking energy: -70.627 Base-Backbone interact. energy: -0.033 local terms energy: -82.857672 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -20.787 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: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -262.420590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.420590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.420590 (E_RNA) where: Base-Base interactions energy: -181.053 where: short stacking energy: -68.044 Base-Backbone interact. energy: -0.048 local terms energy: -81.319838 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -22.070 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -261.844305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.844305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.844305 (E_RNA) where: Base-Base interactions energy: -181.957 where: short stacking energy: -76.038 Base-Backbone interact. energy: -0.001 local terms energy: -79.886471 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -242.880798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.880798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.880798 (E_RNA) where: Base-Base interactions energy: -165.535 where: short stacking energy: -68.380 Base-Backbone interact. energy: -0.096 local terms energy: -77.250032 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -22.565 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -250.582280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.582280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.582280 (E_RNA) where: Base-Base interactions energy: -179.539 where: short stacking energy: -68.830 Base-Backbone interact. energy: -0.008 local terms energy: -71.035379 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -20.546 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -91.603990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.603990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.603990 (E_RNA) where: Base-Base interactions energy: -38.028 where: short stacking energy: -35.298 Base-Backbone interact. energy: -1.205 local terms energy: -52.371143 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -82.034594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.034594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.034594 (E_RNA) where: Base-Base interactions energy: -30.647 where: short stacking energy: -30.647 Base-Backbone interact. energy: -0.170 local terms energy: -51.218408 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -13.187 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: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -80.820234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.820234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.820234 (E_RNA) where: Base-Base interactions energy: -34.349 where: short stacking energy: -21.203 Base-Backbone interact. energy: -0.722 local terms energy: -45.749581 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -264.634993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.634993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.634993 (E_RNA) where: Base-Base interactions energy: -182.525 where: short stacking energy: -74.009 Base-Backbone interact. energy: -0.014 local terms energy: -82.095706 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -265.673682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.673682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.673682 (E_RNA) where: Base-Base interactions energy: -180.648 where: short stacking energy: -67.264 Base-Backbone interact. energy: -0.365 local terms energy: -84.661105 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -265.548581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.548581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.548581 (E_RNA) where: Base-Base interactions energy: -177.227 where: short stacking energy: -75.143 Base-Backbone interact. energy: -0.010 local terms energy: -88.311209 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -254.739642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.739642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.739642 (E_RNA) where: Base-Base interactions energy: -169.404 where: short stacking energy: -65.933 Base-Backbone interact. energy: 0.257 local terms energy: -85.593239 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -258.813019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.813019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.813019 (E_RNA) where: Base-Base interactions energy: -186.701 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.549 local terms energy: -71.562992 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -250.882118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.882118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.882118 (E_RNA) where: Base-Base interactions energy: -173.469 where: short stacking energy: -66.939 Base-Backbone interact. energy: -0.001 local terms energy: -77.411731 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -236.391060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.391060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.391060 (E_RNA) where: Base-Base interactions energy: -153.165 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.009 local terms energy: -83.217981 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -20.284 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: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -107.257816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.257816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.257816 (E_RNA) where: Base-Base interactions energy: -43.779 where: short stacking energy: -40.942 Base-Backbone interact. energy: -0.108 local terms energy: -63.370410 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -83.815314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.815314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.815314 (E_RNA) where: Base-Base interactions energy: -30.981 where: short stacking energy: -26.235 Base-Backbone interact. energy: -0.008 local terms energy: -52.826876 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -82.452178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.452178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.452178 (E_RNA) where: Base-Base interactions energy: -29.042 where: short stacking energy: -28.130 Base-Backbone interact. energy: -0.297 local terms energy: -53.113877 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -269.452844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.452844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.452844 (E_RNA) where: Base-Base interactions energy: -181.675 where: short stacking energy: -73.520 Base-Backbone interact. energy: -0.085 local terms energy: -87.692667 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -267.915060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.915060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.915060 (E_RNA) where: Base-Base interactions energy: -187.129 where: short stacking energy: -76.001 Base-Backbone interact. energy: -0.009 local terms energy: -80.777126 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -20.296 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -258.757345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.757345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.757345 (E_RNA) where: Base-Base interactions energy: -181.381 where: short stacking energy: -74.015 Base-Backbone interact. energy: -0.001 local terms energy: -77.376105 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -258.727124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.727124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.727124 (E_RNA) where: Base-Base interactions energy: -173.507 where: short stacking energy: -70.946 Base-Backbone interact. energy: -0.514 local terms energy: -84.705885 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -252.726066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.726066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.726066 (E_RNA) where: Base-Base interactions energy: -174.493 where: short stacking energy: -65.087 Base-Backbone interact. energy: 0.918 local terms energy: -79.150859 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -22.127 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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -247.076882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.076882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.076882 (E_RNA) where: Base-Base interactions energy: -177.983 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.019 local terms energy: -69.074400 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -243.848350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.848350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.848350 (E_RNA) where: Base-Base interactions energy: -168.713 where: short stacking energy: -64.859 Base-Backbone interact. energy: -0.005 local terms energy: -75.130762 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -94.158244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.158244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.158244 (E_RNA) where: Base-Base interactions energy: -31.518 where: short stacking energy: -31.518 Base-Backbone interact. energy: -0.107 local terms energy: -62.532999 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -91.167362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.167362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.167362 (E_RNA) where: Base-Base interactions energy: -44.485 where: short stacking energy: -22.072 Base-Backbone interact. energy: -0.110 local terms energy: -46.572437 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -9.446 flat angles P-C4'-P energy: -2.654 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -71.206335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.206335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.206335 (E_RNA) where: Base-Base interactions energy: -20.873 where: short stacking energy: -20.873 Base-Backbone interact. energy: 0.770 local terms energy: -51.103422 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: 1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -273.615289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.615289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.615289 (E_RNA) where: Base-Base interactions energy: -185.963 where: short stacking energy: -77.428 Base-Backbone interact. energy: -0.000 local terms energy: -87.651680 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -269.227082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.227082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.227082 (E_RNA) where: Base-Base interactions energy: -188.274 where: short stacking energy: -73.932 Base-Backbone interact. energy: -0.023 local terms energy: -80.929316 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -258.016515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.016515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.016515 (E_RNA) where: Base-Base interactions energy: -176.776 where: short stacking energy: -67.820 Base-Backbone interact. energy: -0.058 local terms energy: -81.183137 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -252.832176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.832176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.832176 (E_RNA) where: Base-Base interactions energy: -175.584 where: short stacking energy: -67.754 Base-Backbone interact. energy: -0.409 local terms energy: -76.838661 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -23.192 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -260.559785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.559785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.559785 (E_RNA) where: Base-Base interactions energy: -173.414 where: short stacking energy: -68.780 Base-Backbone interact. energy: -0.032 local terms energy: -87.114050 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -23.354 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -248.168713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.168713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.168713 (E_RNA) where: Base-Base interactions energy: -175.381 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.258 local terms energy: -72.529698 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -13.630 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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -226.937003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.937003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.937003 (E_RNA) where: Base-Base interactions energy: -166.214 where: short stacking energy: -69.718 Base-Backbone interact. energy: -0.115 local terms energy: -60.608083 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -9.527 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -9.355 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -83.954004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.954004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.954004 (E_RNA) where: Base-Base interactions energy: -24.997 where: short stacking energy: -25.141 Base-Backbone interact. energy: -0.443 local terms energy: -58.514096 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -76.252158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.252158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.252158 (E_RNA) where: Base-Base interactions energy: -33.303 where: short stacking energy: -32.411 Base-Backbone interact. energy: 2.493 local terms energy: -45.442120 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -81.496114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.496114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.496114 (E_RNA) where: Base-Base interactions energy: -42.780 where: short stacking energy: -30.003 Base-Backbone interact. energy: -0.286 local terms energy: -38.430722 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -7.381 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -2.618 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: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -267.116754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.116754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.116754 (E_RNA) where: Base-Base interactions energy: -183.648 where: short stacking energy: -75.210 Base-Backbone interact. energy: -0.002 local terms energy: -83.467096 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -23.597 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: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -266.172508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.172508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.172508 (E_RNA) where: Base-Base interactions energy: -185.868 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.009 local terms energy: -80.295000 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -264.043946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.043946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.043946 (E_RNA) where: Base-Base interactions energy: -183.114 where: short stacking energy: -75.938 Base-Backbone interact. energy: -0.001 local terms energy: -80.929658 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -259.754445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.754445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.754445 (E_RNA) where: Base-Base interactions energy: -180.574 where: short stacking energy: -70.517 Base-Backbone interact. energy: -0.009 local terms energy: -79.171745 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -238.743842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.743842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.743842 (E_RNA) where: Base-Base interactions energy: -160.576 where: short stacking energy: -66.926 Base-Backbone interact. energy: -0.651 local terms energy: -77.516894 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -232.798312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.798312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.798312 (E_RNA) where: Base-Base interactions energy: -160.766 where: short stacking energy: -59.085 Base-Backbone interact. energy: -0.017 local terms energy: -72.014688 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -248.376645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.376645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.376645 (E_RNA) where: Base-Base interactions energy: -177.852 where: short stacking energy: -74.036 Base-Backbone interact. energy: -0.001 local terms energy: -70.523523 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -10.283 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -20.431 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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -96.267927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.267927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.267927 (E_RNA) where: Base-Base interactions energy: -39.626 where: short stacking energy: -35.662 Base-Backbone interact. energy: -0.104 local terms energy: -56.537487 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -103.696074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.696074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.696074 (E_RNA) where: Base-Base interactions energy: -64.665 where: short stacking energy: -37.310 Base-Backbone interact. energy: 0.670 local terms energy: -39.700927 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: 1.892 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -79.786841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.786841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.786841 (E_RNA) where: Base-Base interactions energy: -29.330 where: short stacking energy: -23.948 Base-Backbone interact. energy: -0.076 local terms energy: -50.381048 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -271.529631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.529631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.529631 (E_RNA) where: Base-Base interactions energy: -183.977 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.043 local terms energy: -87.509808 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -23.133 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -266.669533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.669533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.669533 (E_RNA) where: Base-Base interactions energy: -188.008 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.033 local terms energy: -78.628171 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -23.617 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -261.904056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.904056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.904056 (E_RNA) where: Base-Base interactions energy: -177.602 where: short stacking energy: -70.651 Base-Backbone interact. energy: -0.061 local terms energy: -84.240670 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -258.322485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.322485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.322485 (E_RNA) where: Base-Base interactions energy: -184.300 where: short stacking energy: -75.399 Base-Backbone interact. energy: -0.093 local terms energy: -73.929139 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -9.011 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -255.378250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.378250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.378250 (E_RNA) where: Base-Base interactions energy: -173.054 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.005 local terms energy: -82.320024 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -254.319276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.319276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.319276 (E_RNA) where: Base-Base interactions energy: -177.048 where: short stacking energy: -68.906 Base-Backbone interact. energy: -0.003 local terms energy: -77.268186 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -23.368 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -247.221067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.221067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.221067 (E_RNA) where: Base-Base interactions energy: -174.004 where: short stacking energy: -71.224 Base-Backbone interact. energy: -0.046 local terms energy: -73.170507 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -22.874 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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -88.409008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.409008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.409008 (E_RNA) where: Base-Base interactions energy: -30.340 where: short stacking energy: -29.285 Base-Backbone interact. energy: -0.824 local terms energy: -57.244604 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -8.242 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -93.727797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.727797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.727797 (E_RNA) where: Base-Base interactions energy: -44.916 where: short stacking energy: -26.391 Base-Backbone interact. energy: -0.318 local terms energy: -48.494349 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -1.105 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -76.546922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.546922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.546922 (E_RNA) where: Base-Base interactions energy: -25.416 where: short stacking energy: -25.073 Base-Backbone interact. energy: -0.273 local terms energy: -50.858469 where: bonds (distance) C4'-P energy: -8.853 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -5.946 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: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -268.462912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.462912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.462912 (E_RNA) where: Base-Base interactions energy: -184.746 where: short stacking energy: -76.958 Base-Backbone interact. energy: -0.015 local terms energy: -83.701041 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -264.635877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.635877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.635877 (E_RNA) where: Base-Base interactions energy: -188.590 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.007 local terms energy: -76.038903 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -263.950624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.950624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.950624 (E_RNA) where: Base-Base interactions energy: -185.326 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.002 local terms energy: -78.622123 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -262.438350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.438350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.438350 (E_RNA) where: Base-Base interactions energy: -182.520 where: short stacking energy: -71.213 Base-Backbone interact. energy: 0.832 local terms energy: -80.749491 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -10.403 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -259.828637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.828637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.828637 (E_RNA) where: Base-Base interactions energy: -178.476 where: short stacking energy: -68.255 Base-Backbone interact. energy: -0.104 local terms energy: -81.248457 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -255.937371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.937371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.937371 (E_RNA) where: Base-Base interactions energy: -181.649 where: short stacking energy: -73.065 Base-Backbone interact. energy: -0.097 local terms energy: -74.191949 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -21.197 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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -236.272687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.272687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.272687 (E_RNA) where: Base-Base interactions energy: -170.979 where: short stacking energy: -63.365 Base-Backbone interact. energy: 0.254 local terms energy: -65.548015 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -87.828238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.828238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.828238 (E_RNA) where: Base-Base interactions energy: -31.101 where: short stacking energy: -29.247 Base-Backbone interact. energy: -0.802 local terms energy: -55.925747 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -8.382 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: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -96.130677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.130677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.130677 (E_RNA) where: Base-Base interactions energy: -39.751 where: short stacking energy: -27.335 Base-Backbone interact. energy: -0.172 local terms energy: -56.208291 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -80.815197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.815197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.815197 (E_RNA) where: Base-Base interactions energy: -24.780 where: short stacking energy: -11.769 Base-Backbone interact. energy: -0.331 local terms energy: -55.704776 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -4.638 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: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -273.993790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.993790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.993790 (E_RNA) where: Base-Base interactions energy: -190.865 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.000 local terms energy: -83.128739 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -264.534845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.534845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.534845 (E_RNA) where: Base-Base interactions energy: -182.909 where: short stacking energy: -69.951 Base-Backbone interact. energy: -0.336 local terms energy: -81.290168 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -20.858 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -262.474155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.474155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.474155 (E_RNA) where: Base-Base interactions energy: -183.982 where: short stacking energy: -72.613 Base-Backbone interact. energy: -0.027 local terms energy: -78.465235 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -23.340 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: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -258.664348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.664348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.664348 (E_RNA) where: Base-Base interactions energy: -180.054 where: short stacking energy: -73.455 Base-Backbone interact. energy: -0.094 local terms energy: -78.515805 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -245.014111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.014111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.014111 (E_RNA) where: Base-Base interactions energy: -166.029 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.123 local terms energy: -78.862243 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -251.802633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.802633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.802633 (E_RNA) where: Base-Base interactions energy: -172.822 where: short stacking energy: -63.938 Base-Backbone interact. energy: -0.301 local terms energy: -78.679614 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -227.862821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.862821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.862821 (E_RNA) where: Base-Base interactions energy: -156.940 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.005 local terms energy: -70.918620 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -84.942381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.942381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.942381 (E_RNA) where: Base-Base interactions energy: -30.538 where: short stacking energy: -27.506 Base-Backbone interact. energy: -0.087 local terms energy: -54.317240 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.380 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: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -82.303367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.303367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.303367 (E_RNA) where: Base-Base interactions energy: -35.930 where: short stacking energy: -34.832 Base-Backbone interact. energy: -0.263 local terms energy: -46.109600 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -2.501 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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -83.264405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.264405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.264405 (E_RNA) where: Base-Base interactions energy: -32.385 where: short stacking energy: -32.140 Base-Backbone interact. energy: -0.247 local terms energy: -50.632417 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -274.545756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.545756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.545756 (E_RNA) where: Base-Base interactions energy: -195.348 where: short stacking energy: -69.205 Base-Backbone interact. energy: 0.783 local terms energy: -79.980891 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -268.793264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.793264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.793264 (E_RNA) where: Base-Base interactions energy: -181.973 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.001 local terms energy: -86.819015 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -23.649 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: 77 Temperature: 1.000000 Total energy: -269.562875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.562875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.562875 (E_RNA) where: Base-Base interactions energy: -189.313 where: short stacking energy: -76.015 Base-Backbone interact. energy: -0.004 local terms energy: -80.245766 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -254.382538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.382538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.382538 (E_RNA) where: Base-Base interactions energy: -169.725 where: short stacking energy: -73.611 Base-Backbone interact. energy: -0.417 local terms energy: -84.240512 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -263.704476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.704476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.704476 (E_RNA) where: Base-Base interactions energy: -186.003 where: short stacking energy: -75.819 Base-Backbone interact. energy: -0.003 local terms energy: -77.698562 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -260.503647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.503647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.503647 (E_RNA) where: Base-Base interactions energy: -179.433 where: short stacking energy: -68.959 Base-Backbone interact. energy: -0.166 local terms energy: -80.904821 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -22.044 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -229.744442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.744442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.744442 (E_RNA) where: Base-Base interactions energy: -164.359 where: short stacking energy: -64.981 Base-Backbone interact. energy: -0.027 local terms energy: -65.357731 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -91.653546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.653546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.653546 (E_RNA) where: Base-Base interactions energy: -36.254 where: short stacking energy: -31.530 Base-Backbone interact. energy: -1.093 local terms energy: -54.306793 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -81.552447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.552447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.552447 (E_RNA) where: Base-Base interactions energy: -34.073 where: short stacking energy: -24.983 Base-Backbone interact. energy: 0.170 local terms energy: -47.649096 where: bonds (distance) C4'-P energy: -9.866 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -73.635960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.635960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.635960 (E_RNA) where: Base-Base interactions energy: -16.638 where: short stacking energy: -15.140 Base-Backbone interact. energy: -0.298 local terms energy: -56.699782 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -2.783 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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -267.927857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.927857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.927857 (E_RNA) where: Base-Base interactions energy: -188.703 where: short stacking energy: -73.002 Base-Backbone interact. energy: -0.345 local terms energy: -78.879989 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -22.722 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -269.744271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.744271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.744271 (E_RNA) where: Base-Base interactions energy: -185.608 where: short stacking energy: -76.593 Base-Backbone interact. energy: 0.305 local terms energy: -84.440636 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -257.460679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.460679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.460679 (E_RNA) where: Base-Base interactions energy: -179.495 where: short stacking energy: -71.357 Base-Backbone interact. energy: 0.306 local terms energy: -78.271486 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -11.445 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: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -255.606195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.606195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.606195 (E_RNA) where: Base-Base interactions energy: -177.347 where: short stacking energy: -64.809 Base-Backbone interact. energy: 0.680 local terms energy: -78.939222 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -250.034106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.034106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.034106 (E_RNA) where: Base-Base interactions energy: -172.019 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.026 local terms energy: -77.988830 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -257.123680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.123680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.123680 (E_RNA) where: Base-Base interactions energy: -181.232 where: short stacking energy: -73.545 Base-Backbone interact. energy: -0.032 local terms energy: -75.859537 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -23.646 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -246.699733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.699733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.699733 (E_RNA) where: Base-Base interactions energy: -172.718 where: short stacking energy: -63.031 Base-Backbone interact. energy: -0.015 local terms energy: -73.967216 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -96.186456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.186456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.186456 (E_RNA) where: Base-Base interactions energy: -34.341 where: short stacking energy: -33.971 Base-Backbone interact. energy: -0.155 local terms energy: -61.690343 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -7.602 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: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -87.830099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.830099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.830099 (E_RNA) where: Base-Base interactions energy: -43.478 where: short stacking energy: -17.589 Base-Backbone interact. energy: -0.258 local terms energy: -44.093800 where: bonds (distance) C4'-P energy: -9.894 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: 3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -71.559139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.559139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.559139 (E_RNA) where: Base-Base interactions energy: -19.385 where: short stacking energy: -17.820 Base-Backbone interact. energy: 1.314 local terms energy: -53.487650 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: 0.630 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: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -267.298132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.298132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.298132 (E_RNA) where: Base-Base interactions energy: -189.360 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.008 local terms energy: -77.930516 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -262.006198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.006198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.006198 (E_RNA) where: Base-Base interactions energy: -186.727 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.091 local terms energy: -75.188229 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -266.848536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.848536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.848536 (E_RNA) where: Base-Base interactions energy: -182.564 where: short stacking energy: -71.365 Base-Backbone interact. energy: -0.099 local terms energy: -84.185688 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -260.809476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.809476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.809476 (E_RNA) where: Base-Base interactions energy: -186.687 where: short stacking energy: -74.427 Base-Backbone interact. energy: -0.003 local terms energy: -74.118529 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -13.057 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -256.419561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.419561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.419561 (E_RNA) where: Base-Base interactions energy: -174.612 where: short stacking energy: -68.368 Base-Backbone interact. energy: -0.004 local terms energy: -81.803353 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -244.271998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.271998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.271998 (E_RNA) where: Base-Base interactions energy: -170.282 where: short stacking energy: -72.432 Base-Backbone interact. energy: -0.055 local terms energy: -73.934654 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -10.826 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -20.407 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -240.967400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.967400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.967400 (E_RNA) where: Base-Base interactions energy: -166.709 where: short stacking energy: -67.421 Base-Backbone interact. energy: -0.455 local terms energy: -73.803458 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -90.384554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.384554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.384554 (E_RNA) where: Base-Base interactions energy: -44.687 where: short stacking energy: -27.813 Base-Backbone interact. energy: 0.881 local terms energy: -46.577829 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -74.883499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.883499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.883499 (E_RNA) where: Base-Base interactions energy: -20.825 where: short stacking energy: -20.449 Base-Backbone interact. energy: -0.209 local terms energy: -53.849167 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -75.646585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.646585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.646585 (E_RNA) where: Base-Base interactions energy: -26.623 where: short stacking energy: -22.401 Base-Backbone interact. energy: -0.341 local terms energy: -48.682024 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -273.609029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.609029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.609029 (E_RNA) where: Base-Base interactions energy: -194.035 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.117 local terms energy: -79.457354 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -269.378750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.378750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.378750 (E_RNA) where: Base-Base interactions energy: -187.174 where: short stacking energy: -73.655 Base-Backbone interact. energy: -0.049 local terms energy: -82.155403 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -266.357475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.357475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.357475 (E_RNA) where: Base-Base interactions energy: -186.508 where: short stacking energy: -78.631 Base-Backbone interact. energy: -0.028 local terms energy: -79.821942 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -8.181 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: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -259.803080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.803080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.803080 (E_RNA) where: Base-Base interactions energy: -177.736 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.006 local terms energy: -82.061190 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -260.498893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.498893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.498893 (E_RNA) where: Base-Base interactions energy: -192.083 where: short stacking energy: -67.295 Base-Backbone interact. energy: -0.065 local terms energy: -68.350813 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -240.231926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.231926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.231926 (E_RNA) where: Base-Base interactions energy: -170.469 where: short stacking energy: -66.902 Base-Backbone interact. energy: 0.082 local terms energy: -69.845233 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -22.597 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: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -244.092901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.092901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.092901 (E_RNA) where: Base-Base interactions energy: -166.754 where: short stacking energy: -67.491 Base-Backbone interact. energy: -0.050 local terms energy: -77.289409 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -21.193 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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -81.664468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.664468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.664468 (E_RNA) where: Base-Base interactions energy: -31.735 where: short stacking energy: -18.355 Base-Backbone interact. energy: 0.690 local terms energy: -50.618849 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -82.243557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.243557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.243557 (E_RNA) where: Base-Base interactions energy: -38.967 where: short stacking energy: -23.538 Base-Backbone interact. energy: 0.050 local terms energy: -43.327495 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -73.692224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.692224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.692224 (E_RNA) where: Base-Base interactions energy: -24.873 where: short stacking energy: -19.014 Base-Backbone interact. energy: -0.298 local terms energy: -48.521464 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -274.363058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.363058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.363058 (E_RNA) where: Base-Base interactions energy: -189.577 where: short stacking energy: -79.118 Base-Backbone interact. energy: -0.018 local terms energy: -84.768398 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -268.682708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.682708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.682708 (E_RNA) where: Base-Base interactions energy: -187.542 where: short stacking energy: -77.080 Base-Backbone interact. energy: -0.305 local terms energy: -80.836108 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -266.086817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.086817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.086817 (E_RNA) where: Base-Base interactions energy: -186.061 where: short stacking energy: -72.971 Base-Backbone interact. energy: -0.098 local terms energy: -79.927859 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -271.222565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.222565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.222565 (E_RNA) where: Base-Base interactions energy: -187.052 where: short stacking energy: -77.520 Base-Backbone interact. energy: 1.279 local terms energy: -85.450035 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -258.843291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.843291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.843291 (E_RNA) where: Base-Base interactions energy: -181.767 where: short stacking energy: -73.809 Base-Backbone interact. energy: -0.001 local terms energy: -77.075984 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -21.724 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -225.155791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.155791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.155791 (E_RNA) where: Base-Base interactions energy: -153.207 where: short stacking energy: -61.200 Base-Backbone interact. energy: -0.849 local terms energy: -71.099630 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -235.832068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.832068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.832068 (E_RNA) where: Base-Base interactions energy: -159.107 where: short stacking energy: -72.201 Base-Backbone interact. energy: -0.001 local terms energy: -76.723764 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -102.004504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.004504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.004504 (E_RNA) where: Base-Base interactions energy: -47.591 where: short stacking energy: -30.100 Base-Backbone interact. energy: -0.128 local terms energy: -54.285631 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -1.005 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -85.648057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.648057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.648057 (E_RNA) where: Base-Base interactions energy: -32.125 where: short stacking energy: -23.040 Base-Backbone interact. energy: -0.142 local terms energy: -53.381416 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -80.335463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.335463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.335463 (E_RNA) where: Base-Base interactions energy: -31.854 where: short stacking energy: -27.827 Base-Backbone interact. energy: -0.080 local terms energy: -48.401285 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -11.422 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: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -269.415413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.415413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.415413 (E_RNA) where: Base-Base interactions energy: -188.116 where: short stacking energy: -76.694 Base-Backbone interact. energy: -0.000 local terms energy: -81.299013 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.704 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -271.217013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.217013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.217013 (E_RNA) where: Base-Base interactions energy: -186.680 where: short stacking energy: -73.290 Base-Backbone interact. energy: -0.110 local terms energy: -84.427007 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -11.354 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: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -266.661409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.661409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.661409 (E_RNA) where: Base-Base interactions energy: -185.255 where: short stacking energy: -78.147 Base-Backbone interact. energy: -0.000 local terms energy: -81.406374 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -11.670 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -258.545452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.545452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.545452 (E_RNA) where: Base-Base interactions energy: -177.288 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.005 local terms energy: -81.252199 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -18.091 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -261.336326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.336326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.336326 (E_RNA) where: Base-Base interactions energy: -181.888 where: short stacking energy: -73.808 Base-Backbone interact. energy: -0.003 local terms energy: -79.444678 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -220.066903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.066903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.066903 (E_RNA) where: Base-Base interactions energy: -144.979 where: short stacking energy: -57.820 Base-Backbone interact. energy: 0.173 local terms energy: -75.260631 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -238.345271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.345271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.345271 (E_RNA) where: Base-Base interactions energy: -163.314 where: short stacking energy: -60.412 Base-Backbone interact. energy: -0.075 local terms energy: -74.955463 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -99.083866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.083866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.083866 (E_RNA) where: Base-Base interactions energy: -41.792 where: short stacking energy: -40.603 Base-Backbone interact. energy: -0.240 local terms energy: -57.051837 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -83.636650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.636650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.636650 (E_RNA) where: Base-Base interactions energy: -27.885 where: short stacking energy: -25.807 Base-Backbone interact. energy: -0.085 local terms energy: -55.666343 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -82.767868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.767868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.767868 (E_RNA) where: Base-Base interactions energy: -28.524 where: short stacking energy: -21.053 Base-Backbone interact. energy: -0.762 local terms energy: -53.481685 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -265.751200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.751200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.751200 (E_RNA) where: Base-Base interactions energy: -181.682 where: short stacking energy: -68.448 Base-Backbone interact. energy: 0.344 local terms energy: -84.414080 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -269.389203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.389203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.389203 (E_RNA) where: Base-Base interactions energy: -185.475 where: short stacking energy: -72.201 Base-Backbone interact. energy: -0.067 local terms energy: -83.848153 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -23.412 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: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -265.114777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.114777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.114777 (E_RNA) where: Base-Base interactions energy: -186.605 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.019 local terms energy: -78.490434 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -261.109891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.109891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.109891 (E_RNA) where: Base-Base interactions energy: -185.637 where: short stacking energy: -72.417 Base-Backbone interact. energy: 0.109 local terms energy: -75.581788 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -18.260 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -256.381634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.381634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.381634 (E_RNA) where: Base-Base interactions energy: -170.988 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.732 local terms energy: -84.660773 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -21.277 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -252.404048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.404048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.404048 (E_RNA) where: Base-Base interactions energy: -170.581 where: short stacking energy: -66.143 Base-Backbone interact. energy: -0.004 local terms energy: -81.818942 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -22.340 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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -243.186529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.186529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.186529 (E_RNA) where: Base-Base interactions energy: -176.888 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.032 local terms energy: -66.266231 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -9.854 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -81.576568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.576568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.576568 (E_RNA) where: Base-Base interactions energy: -28.446 where: short stacking energy: -28.446 Base-Backbone interact. energy: -0.217 local terms energy: -52.913479 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -2.996 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -97.444659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.444659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.444659 (E_RNA) where: Base-Base interactions energy: -36.012 where: short stacking energy: -30.462 Base-Backbone interact. energy: 0.342 local terms energy: -61.775285 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -6.548 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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -88.836960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.836960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.836960 (E_RNA) where: Base-Base interactions energy: -34.014 where: short stacking energy: -22.764 Base-Backbone interact. energy: 0.894 local terms energy: -55.716391 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -7.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -268.681376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.681376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.681376 (E_RNA) where: Base-Base interactions energy: -189.724 where: short stacking energy: -75.453 Base-Backbone interact. energy: -0.003 local terms energy: -78.954357 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -270.193715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.193715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.193715 (E_RNA) where: Base-Base interactions energy: -185.191 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.148 local terms energy: -84.854561 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -11.336 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: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -261.657593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.657593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.657593 (E_RNA) where: Base-Base interactions energy: -183.058 where: short stacking energy: -73.917 Base-Backbone interact. energy: 0.317 local terms energy: -78.916698 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -254.245557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.245557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.245557 (E_RNA) where: Base-Base interactions energy: -175.516 where: short stacking energy: -67.291 Base-Backbone interact. energy: -0.004 local terms energy: -78.724950 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -250.394474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.394474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.394474 (E_RNA) where: Base-Base interactions energy: -181.089 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.229 local terms energy: -69.076181 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -10.366 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -22.660 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -242.860669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.860669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.860669 (E_RNA) where: Base-Base interactions energy: -162.697 where: short stacking energy: -64.552 Base-Backbone interact. energy: -0.001 local terms energy: -80.162785 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -20.408 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -233.755490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.755490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.755490 (E_RNA) where: Base-Base interactions energy: -160.816 where: short stacking energy: -59.005 Base-Backbone interact. energy: 1.045 local terms energy: -73.983639 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -18.930 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: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -79.961095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.961095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.961095 (E_RNA) where: Base-Base interactions energy: -34.925 where: short stacking energy: -34.595 Base-Backbone interact. energy: -0.059 local terms energy: -44.976694 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -10.696 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -83.657679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.657679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.657679 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -23.801 Base-Backbone interact. energy: -0.037 local terms energy: -45.478632 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -7.924 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -75.116818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.116818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.116818 (E_RNA) where: Base-Base interactions energy: -31.408 where: short stacking energy: -18.072 Base-Backbone interact. energy: -0.174 local terms energy: -43.535236 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -272.338502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.338502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.338502 (E_RNA) where: Base-Base interactions energy: -187.858 where: short stacking energy: -74.056 Base-Backbone interact. energy: -0.000 local terms energy: -84.480283 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -22.293 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -273.486851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.486851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.486851 (E_RNA) where: Base-Base interactions energy: -185.832 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.003 local terms energy: -87.651952 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -264.328762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.328762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.328762 (E_RNA) where: Base-Base interactions energy: -183.169 where: short stacking energy: -72.801 Base-Backbone interact. energy: -0.014 local terms energy: -81.145665 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -260.274119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.274119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.274119 (E_RNA) where: Base-Base interactions energy: -179.416 where: short stacking energy: -75.663 Base-Backbone interact. energy: -0.111 local terms energy: -80.746765 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -8.288 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -257.980776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.980776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.980776 (E_RNA) where: Base-Base interactions energy: -178.428 where: short stacking energy: -70.407 Base-Backbone interact. energy: -0.088 local terms energy: -79.464963 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -255.521065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.521065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.521065 (E_RNA) where: Base-Base interactions energy: -179.001 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.005 local terms energy: -76.514605 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -248.666483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.666483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.666483 (E_RNA) where: Base-Base interactions energy: -170.328 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.001 local terms energy: -78.337453 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -84.139518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.139518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.139518 (E_RNA) where: Base-Base interactions energy: -31.175 where: short stacking energy: -18.261 Base-Backbone interact. energy: -0.170 local terms energy: -52.794011 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -77.165249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.165249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.165249 (E_RNA) where: Base-Base interactions energy: -21.237 where: short stacking energy: -20.348 Base-Backbone interact. energy: -0.447 local terms energy: -55.481100 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -6.119 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -76.443363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.443363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.443363 (E_RNA) where: Base-Base interactions energy: -19.806 where: short stacking energy: -12.648 Base-Backbone interact. energy: -0.358 local terms energy: -56.279476 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -271.216218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.216218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.216218 (E_RNA) where: Base-Base interactions energy: -190.724 where: short stacking energy: -76.233 Base-Backbone interact. energy: -0.000 local terms energy: -80.491873 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -264.021110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.021110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.021110 (E_RNA) where: Base-Base interactions energy: -184.062 where: short stacking energy: -69.636 Base-Backbone interact. energy: 0.064 local terms energy: -80.022738 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -261.501502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.501502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.501502 (E_RNA) where: Base-Base interactions energy: -187.380 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.100 local terms energy: -74.021578 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -23.686 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: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -260.563845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.563845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.563845 (E_RNA) where: Base-Base interactions energy: -181.234 where: short stacking energy: -66.885 Base-Backbone interact. energy: -0.602 local terms energy: -78.727724 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -244.755160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.755160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.755160 (E_RNA) where: Base-Base interactions energy: -173.686 where: short stacking energy: -65.233 Base-Backbone interact. energy: 1.603 local terms energy: -72.671509 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -247.807588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.807588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.807588 (E_RNA) where: Base-Base interactions energy: -181.185 where: short stacking energy: -70.669 Base-Backbone interact. energy: 0.007 local terms energy: -66.629255 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -247.405460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.405460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.405460 (E_RNA) where: Base-Base interactions energy: -171.933 where: short stacking energy: -68.604 Base-Backbone interact. energy: 1.454 local terms energy: -76.926636 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -18.812 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: 86 Temperature: 1.250000 Total energy: -78.954971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.954971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.954971 (E_RNA) where: Base-Base interactions energy: -28.941 where: short stacking energy: -27.097 Base-Backbone interact. energy: 0.077 local terms energy: -50.090373 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -88.708665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.708665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.708665 (E_RNA) where: Base-Base interactions energy: -32.601 where: short stacking energy: -32.601 Base-Backbone interact. energy: -0.182 local terms energy: -55.925597 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -72.119875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.119875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.119875 (E_RNA) where: Base-Base interactions energy: -24.765 where: short stacking energy: -24.537 Base-Backbone interact. energy: -0.229 local terms energy: -47.125815 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -270.270673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.270673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.270673 (E_RNA) where: Base-Base interactions energy: -185.714 where: short stacking energy: -73.403 Base-Backbone interact. energy: -0.060 local terms energy: -84.496566 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -23.351 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: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -262.051880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.051880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.051880 (E_RNA) where: Base-Base interactions energy: -184.989 where: short stacking energy: -70.173 Base-Backbone interact. energy: -0.022 local terms energy: -77.040899 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -20.381 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: 87 Temperature: 1.000000 Total energy: -267.681961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.681961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.681961 (E_RNA) where: Base-Base interactions energy: -182.127 where: short stacking energy: -72.686 Base-Backbone interact. energy: -0.004 local terms energy: -85.550943 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -259.123428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.123428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.123428 (E_RNA) where: Base-Base interactions energy: -183.643 where: short stacking energy: -70.686 Base-Backbone interact. energy: 1.005 local terms energy: -76.485563 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -20.590 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -250.089319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.089319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.089319 (E_RNA) where: Base-Base interactions energy: -178.854 where: short stacking energy: -70.568 Base-Backbone interact. energy: -0.596 local terms energy: -70.638859 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -253.343468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.343468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.343468 (E_RNA) where: Base-Base interactions energy: -172.058 where: short stacking energy: -70.091 Base-Backbone interact. energy: -0.004 local terms energy: -81.281578 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -231.371290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.371290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.371290 (E_RNA) where: Base-Base interactions energy: -160.509 where: short stacking energy: -62.331 Base-Backbone interact. energy: -0.086 local terms energy: -70.776615 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -85.017379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.017379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.017379 (E_RNA) where: Base-Base interactions energy: -33.130 where: short stacking energy: -22.244 Base-Backbone interact. energy: -0.256 local terms energy: -51.631623 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: 0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -101.411008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.411008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.411008 (E_RNA) where: Base-Base interactions energy: -54.810 where: short stacking energy: -27.225 Base-Backbone interact. energy: -0.283 local terms energy: -46.318111 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -4.246 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: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -67.488193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.488193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.488193 (E_RNA) where: Base-Base interactions energy: -16.859 where: short stacking energy: -16.768 Base-Backbone interact. energy: -0.341 local terms energy: -50.288299 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -12.122 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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -269.224029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.224029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.224029 (E_RNA) where: Base-Base interactions energy: -188.553 where: short stacking energy: -78.367 Base-Backbone interact. energy: -0.099 local terms energy: -80.571215 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -265.932449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.932449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.932449 (E_RNA) where: Base-Base interactions energy: -184.272 where: short stacking energy: -71.790 Base-Backbone interact. energy: -1.463 local terms energy: -80.197806 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -21.653 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -267.314321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.314321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.314321 (E_RNA) where: Base-Base interactions energy: -181.913 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.320 local terms energy: -85.080932 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -261.327290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.327290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.327290 (E_RNA) where: Base-Base interactions energy: -179.721 where: short stacking energy: -69.607 Base-Backbone interact. energy: -0.227 local terms energy: -81.379659 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -259.351561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.351561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.351561 (E_RNA) where: Base-Base interactions energy: -179.593 where: short stacking energy: -75.651 Base-Backbone interact. energy: -0.006 local terms energy: -79.752400 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -21.102 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -246.910586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.910586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.910586 (E_RNA) where: Base-Base interactions energy: -168.370 where: short stacking energy: -65.207 Base-Backbone interact. energy: -0.003 local terms energy: -78.537439 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -213.216533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.216533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.216533 (E_RNA) where: Base-Base interactions energy: -149.882 where: short stacking energy: -59.455 Base-Backbone interact. energy: -0.345 local terms energy: -62.990045 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -90.405434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.405434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.405434 (E_RNA) where: Base-Base interactions energy: -36.990 where: short stacking energy: -29.138 Base-Backbone interact. energy: -0.067 local terms energy: -53.348573 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -88.896409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.896409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.896409 (E_RNA) where: Base-Base interactions energy: -35.439 where: short stacking energy: -30.914 Base-Backbone interact. energy: 2.191 local terms energy: -55.649104 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -75.218595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.218595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.218595 (E_RNA) where: Base-Base interactions energy: -20.499 where: short stacking energy: -15.354 Base-Backbone interact. energy: -0.197 local terms energy: -54.522688 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -264.096367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.096367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.096367 (E_RNA) where: Base-Base interactions energy: -186.756 where: short stacking energy: -72.727 Base-Backbone interact. energy: -0.548 local terms energy: -76.791482 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -272.306746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.306746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.306746 (E_RNA) where: Base-Base interactions energy: -189.556 where: short stacking energy: -78.586 Base-Backbone interact. energy: -0.150 local terms energy: -82.601126 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -261.693147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.693147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.693147 (E_RNA) where: Base-Base interactions energy: -181.667 where: short stacking energy: -68.978 Base-Backbone interact. energy: -0.005 local terms energy: -80.021610 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -264.587868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.587868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.587868 (E_RNA) where: Base-Base interactions energy: -179.963 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.005 local terms energy: -84.619763 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -256.065394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.065394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.065394 (E_RNA) where: Base-Base interactions energy: -172.109 where: short stacking energy: -67.168 Base-Backbone interact. energy: -0.047 local terms energy: -83.909376 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -242.223131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.223131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.223131 (E_RNA) where: Base-Base interactions energy: -172.273 where: short stacking energy: -62.828 Base-Backbone interact. energy: -0.001 local terms energy: -69.948980 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -237.136703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.136703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136703 (E_RNA) where: Base-Base interactions energy: -162.495 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.013 local terms energy: -74.628839 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -76.595828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.595828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.595828 (E_RNA) where: Base-Base interactions energy: -31.613 where: short stacking energy: -28.882 Base-Backbone interact. energy: -0.216 local terms energy: -44.766047 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -3.808 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: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -84.878790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.878790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.878790 (E_RNA) where: Base-Base interactions energy: -27.962 where: short stacking energy: -27.962 Base-Backbone interact. energy: -0.041 local terms energy: -56.876042 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -74.553579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.553579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.553579 (E_RNA) where: Base-Base interactions energy: -25.231 where: short stacking energy: -19.052 Base-Backbone interact. energy: 0.379 local terms energy: -49.701387 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -0.361 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: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -269.181645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.181645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.181645 (E_RNA) where: Base-Base interactions energy: -186.360 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.074 local terms energy: -82.747274 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -22.984 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -259.596523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.596523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.596523 (E_RNA) where: Base-Base interactions energy: -183.702 where: short stacking energy: -72.919 Base-Backbone interact. energy: 0.868 local terms energy: -76.762846 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -262.149115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.149115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.149115 (E_RNA) where: Base-Base interactions energy: -179.620 where: short stacking energy: -71.276 Base-Backbone interact. energy: -0.028 local terms energy: -82.501579 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -253.775547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.775547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.775547 (E_RNA) where: Base-Base interactions energy: -174.002 where: short stacking energy: -67.315 Base-Backbone interact. energy: -0.070 local terms energy: -79.704245 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -11.794 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: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -252.961487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.961487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.961487 (E_RNA) where: Base-Base interactions energy: -171.730 where: short stacking energy: -67.296 Base-Backbone interact. energy: -0.027 local terms energy: -81.204546 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -11.436 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: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -244.292191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.292191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.292191 (E_RNA) where: Base-Base interactions energy: -169.437 where: short stacking energy: -68.219 Base-Backbone interact. energy: -0.096 local terms energy: -74.759968 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -226.747420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.747420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.747420 (E_RNA) where: Base-Base interactions energy: -162.474 where: short stacking energy: -60.776 Base-Backbone interact. energy: 0.828 local terms energy: -65.101573 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -86.933249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.933249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.933249 (E_RNA) where: Base-Base interactions energy: -34.373 where: short stacking energy: -32.157 Base-Backbone interact. energy: -0.548 local terms energy: -52.011810 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -2.362 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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -83.932134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.932134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.932134 (E_RNA) where: Base-Base interactions energy: -34.253 where: short stacking energy: -29.021 Base-Backbone interact. energy: -0.203 local terms energy: -49.476064 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -0.303 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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -85.721647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.721647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.721647 (E_RNA) where: Base-Base interactions energy: -36.190 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.275 local terms energy: -49.257009 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -7.114 flat angles P-C4'-P energy: -6.326 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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -270.164816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.164816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.164816 (E_RNA) where: Base-Base interactions energy: -189.414 where: short stacking energy: -76.573 Base-Backbone interact. energy: -0.005 local terms energy: -80.745381 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -265.822006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.822006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.822006 (E_RNA) where: Base-Base interactions energy: -183.646 where: short stacking energy: -76.133 Base-Backbone interact. energy: -0.000 local terms energy: -82.176050 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -261.562822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.562822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.562822 (E_RNA) where: Base-Base interactions energy: -184.140 where: short stacking energy: -74.197 Base-Backbone interact. energy: -0.002 local terms energy: -77.420832 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -264.581358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.581358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.581358 (E_RNA) where: Base-Base interactions energy: -180.635 where: short stacking energy: -68.370 Base-Backbone interact. energy: -0.336 local terms energy: -83.610325 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -258.792912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.792912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.792912 (E_RNA) where: Base-Base interactions energy: -183.440 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.135 local terms energy: -75.217978 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -243.552970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.552970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.552970 (E_RNA) where: Base-Base interactions energy: -175.045 where: short stacking energy: -67.958 Base-Backbone interact. energy: 1.653 local terms energy: -70.161636 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -10.105 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -19.320 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: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -244.217476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.217476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.217476 (E_RNA) where: Base-Base interactions energy: -174.229 where: short stacking energy: -67.165 Base-Backbone interact. energy: -0.060 local terms energy: -69.928589 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -93.979318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.979318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.979318 (E_RNA) where: Base-Base interactions energy: -30.625 where: short stacking energy: -30.625 Base-Backbone interact. energy: -0.100 local terms energy: -63.254848 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -88.364045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.364045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.364045 (E_RNA) where: Base-Base interactions energy: -32.866 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.256 local terms energy: -55.241960 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -3.531 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: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -71.844572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.844572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.844572 (E_RNA) where: Base-Base interactions energy: -18.664 where: short stacking energy: -18.308 Base-Backbone interact. energy: -0.244 local terms energy: -52.936169 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -269.561885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.561885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.561885 (E_RNA) where: Base-Base interactions energy: -185.793 where: short stacking energy: -79.597 Base-Backbone interact. energy: 0.058 local terms energy: -83.827182 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -270.712100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.712100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.712100 (E_RNA) where: Base-Base interactions energy: -191.339 where: short stacking energy: -80.788 Base-Backbone interact. energy: -0.000 local terms energy: -79.373085 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -261.188046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.188046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.188046 (E_RNA) where: Base-Base interactions energy: -182.514 where: short stacking energy: -72.834 Base-Backbone interact. energy: -0.001 local terms energy: -78.673454 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -256.696126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.696126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.696126 (E_RNA) where: Base-Base interactions energy: -174.762 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.194 local terms energy: -81.740506 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -257.181394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.181394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.181394 (E_RNA) where: Base-Base interactions energy: -177.562 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.003 local terms energy: -79.616889 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -10.543 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: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -255.057923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.057923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.057923 (E_RNA) where: Base-Base interactions energy: -175.105 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.002 local terms energy: -79.950424 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -236.326747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.326747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.326747 (E_RNA) where: Base-Base interactions energy: -159.061 where: short stacking energy: -62.894 Base-Backbone interact. energy: -0.063 local terms energy: -77.202857 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -86.977190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.977190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.977190 (E_RNA) where: Base-Base interactions energy: -30.110 where: short stacking energy: -30.110 Base-Backbone interact. energy: -0.155 local terms energy: -56.712061 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -78.893892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.893892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.893892 (E_RNA) where: Base-Base interactions energy: -27.444 where: short stacking energy: -26.465 Base-Backbone interact. energy: -0.209 local terms energy: -51.241495 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -81.007165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.007165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.007165 (E_RNA) where: Base-Base interactions energy: -38.979 where: short stacking energy: -24.010 Base-Backbone interact. energy: 0.048 local terms energy: -42.076224 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -6.404 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: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -270.749779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.749779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.749779 (E_RNA) where: Base-Base interactions energy: -184.907 where: short stacking energy: -76.887 Base-Backbone interact. energy: 0.336 local terms energy: -86.179157 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -261.724346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.724346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.724346 (E_RNA) where: Base-Base interactions energy: -179.979 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.739 local terms energy: -81.006007 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -269.629325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.629325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.629325 (E_RNA) where: Base-Base interactions energy: -184.795 where: short stacking energy: -72.391 Base-Backbone interact. energy: -0.030 local terms energy: -84.804950 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -20.467 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: 93 Temperature: 1.050000 Total energy: -262.651108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.651108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.651108 (E_RNA) where: Base-Base interactions energy: -183.675 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.002 local terms energy: -78.974173 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -20.864 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -242.392466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.392466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.392466 (E_RNA) where: Base-Base interactions energy: -175.112 where: short stacking energy: -69.256 Base-Backbone interact. energy: -0.039 local terms energy: -67.241427 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -262.338004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.338004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.338004 (E_RNA) where: Base-Base interactions energy: -182.106 where: short stacking energy: -77.445 Base-Backbone interact. energy: -0.006 local terms energy: -80.225756 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -23.802 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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -246.096730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.096730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.096730 (E_RNA) where: Base-Base interactions energy: -181.875 where: short stacking energy: -72.161 Base-Backbone interact. energy: 1.699 local terms energy: -65.920017 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -93.131430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.131430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.131430 (E_RNA) where: Base-Base interactions energy: -39.594 where: short stacking energy: -23.856 Base-Backbone interact. energy: -0.922 local terms energy: -52.616040 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -78.327663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.327663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.327663 (E_RNA) where: Base-Base interactions energy: -35.922 where: short stacking energy: -25.570 Base-Backbone interact. energy: -0.190 local terms energy: -42.214968 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -69.788755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.788755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.788755 (E_RNA) where: Base-Base interactions energy: -24.294 where: short stacking energy: -21.561 Base-Backbone interact. energy: -1.477 local terms energy: -44.017597 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: 7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -268.495928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.495928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.495928 (E_RNA) where: Base-Base interactions energy: -186.535 where: short stacking energy: -74.970 Base-Backbone interact. energy: -0.007 local terms energy: -81.954115 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -267.895685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.895685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.895685 (E_RNA) where: Base-Base interactions energy: -184.217 where: short stacking energy: -77.179 Base-Backbone interact. energy: -0.007 local terms energy: -83.671937 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -262.076921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.076921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.076921 (E_RNA) where: Base-Base interactions energy: -184.571 where: short stacking energy: -75.130 Base-Backbone interact. energy: -0.003 local terms energy: -77.502560 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -259.979237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.979237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.979237 (E_RNA) where: Base-Base interactions energy: -180.506 where: short stacking energy: -73.579 Base-Backbone interact. energy: -0.001 local terms energy: -79.472472 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -248.179225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.179225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.179225 (E_RNA) where: Base-Base interactions energy: -178.887 where: short stacking energy: -69.506 Base-Backbone interact. energy: -0.017 local terms energy: -69.275559 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -252.689328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.689328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.689328 (E_RNA) where: Base-Base interactions energy: -171.195 where: short stacking energy: -67.571 Base-Backbone interact. energy: -0.092 local terms energy: -81.401974 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -249.245188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.245188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.245188 (E_RNA) where: Base-Base interactions energy: -183.181 where: short stacking energy: -72.553 Base-Backbone interact. energy: -0.067 local terms energy: -65.997793 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -85.083995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.083995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.083995 (E_RNA) where: Base-Base interactions energy: -31.209 where: short stacking energy: -27.033 Base-Backbone interact. energy: -0.140 local terms energy: -53.734173 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -6.129 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -91.630695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.630695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.630695 (E_RNA) where: Base-Base interactions energy: -35.018 where: short stacking energy: -35.018 Base-Backbone interact. energy: 1.758 local terms energy: -58.371355 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -81.943051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.943051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.943051 (E_RNA) where: Base-Base interactions energy: -36.041 where: short stacking energy: -29.807 Base-Backbone interact. energy: -0.378 local terms energy: -45.524521 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -10.286 flat angles P-C4'-P energy: 0.934 tors. eta vs tors. theta energy: -6.304 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: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -267.692456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.692456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.692456 (E_RNA) where: Base-Base interactions energy: -187.287 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.047 local terms energy: -80.358502 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -20.403 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -264.663250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.663250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.663250 (E_RNA) where: Base-Base interactions energy: -184.331 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.023 local terms energy: -80.310012 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -20.489 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: 95 Temperature: 1.000000 Total energy: -263.620927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.620927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.620927 (E_RNA) where: Base-Base interactions energy: -180.531 where: short stacking energy: -73.860 Base-Backbone interact. energy: -0.117 local terms energy: -82.972866 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -252.104951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.104951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.104951 (E_RNA) where: Base-Base interactions energy: -175.892 where: short stacking energy: -66.345 Base-Backbone interact. energy: 0.107 local terms energy: -76.319184 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -23.828 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -257.952900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.952900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.952900 (E_RNA) where: Base-Base interactions energy: -174.540 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.017 local terms energy: -83.396463 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -254.768551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.768551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.768551 (E_RNA) where: Base-Base interactions energy: -178.194 where: short stacking energy: -67.687 Base-Backbone interact. energy: -0.031 local terms energy: -76.543336 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -19.382 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -248.117523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.117523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.117523 (E_RNA) where: Base-Base interactions energy: -172.870 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.064 local terms energy: -75.183658 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -93.301561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.301561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.301561 (E_RNA) where: Base-Base interactions energy: -41.676 where: short stacking energy: -25.856 Base-Backbone interact. energy: -0.702 local terms energy: -50.923633 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -9.882 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -81.460812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.460812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.460812 (E_RNA) where: Base-Base interactions energy: -28.276 where: short stacking energy: -26.035 Base-Backbone interact. energy: 0.732 local terms energy: -53.916581 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -89.103721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.103721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.103721 (E_RNA) where: Base-Base interactions energy: -29.773 where: short stacking energy: -26.794 Base-Backbone interact. energy: -0.431 local terms energy: -58.900497 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -273.292084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.292084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.292084 (E_RNA) where: Base-Base interactions energy: -188.524 where: short stacking energy: -78.103 Base-Backbone interact. energy: -0.003 local terms energy: -84.764980 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -264.757121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.757121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.757121 (E_RNA) where: Base-Base interactions energy: -181.146 where: short stacking energy: -71.281 Base-Backbone interact. energy: -0.256 local terms energy: -83.355601 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -10.935 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -263.015199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.015199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.015199 (E_RNA) where: Base-Base interactions energy: -182.693 where: short stacking energy: -71.120 Base-Backbone interact. energy: -0.125 local terms energy: -80.197457 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -254.259587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.259587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.259587 (E_RNA) where: Base-Base interactions energy: -183.022 where: short stacking energy: -69.066 Base-Backbone interact. energy: -0.067 local terms energy: -71.170601 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -263.915478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.915478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.915478 (E_RNA) where: Base-Base interactions energy: -186.708 where: short stacking energy: -76.281 Base-Backbone interact. energy: -0.075 local terms energy: -77.131948 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -236.428985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.428985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.428985 (E_RNA) where: Base-Base interactions energy: -161.903 where: short stacking energy: -64.323 Base-Backbone interact. energy: -0.012 local terms energy: -74.514171 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -249.730370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.730370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.730370 (E_RNA) where: Base-Base interactions energy: -175.910 where: short stacking energy: -69.113 Base-Backbone interact. energy: -0.089 local terms energy: -73.731807 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -8.796 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -86.176071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.176071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.176071 (E_RNA) where: Base-Base interactions energy: -32.823 where: short stacking energy: -24.397 Base-Backbone interact. energy: -0.511 local terms energy: -52.842410 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -8.297 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -80.798827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.798827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.798827 (E_RNA) where: Base-Base interactions energy: -30.175 where: short stacking energy: -29.132 Base-Backbone interact. energy: -0.103 local terms energy: -50.521258 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -8.371 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: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -80.363811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.363811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.363811 (E_RNA) where: Base-Base interactions energy: -33.259 where: short stacking energy: -20.921 Base-Backbone interact. energy: 0.131 local terms energy: -47.236276 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: 4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -273.979435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.979435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.979435 (E_RNA) where: Base-Base interactions energy: -189.295 where: short stacking energy: -77.551 Base-Backbone interact. energy: -0.146 local terms energy: -84.537723 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -268.847400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.847400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.847400 (E_RNA) where: Base-Base interactions energy: -185.223 where: short stacking energy: -76.775 Base-Backbone interact. energy: -0.100 local terms energy: -83.524889 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -12.945 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: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -263.979438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.979438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.979438 (E_RNA) where: Base-Base interactions energy: -182.147 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.002 local terms energy: -81.830328 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -257.929101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.929101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.929101 (E_RNA) where: Base-Base interactions energy: -182.517 where: short stacking energy: -71.598 Base-Backbone interact. energy: -0.000 local terms energy: -75.411504 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -253.024126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.024126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.024126 (E_RNA) where: Base-Base interactions energy: -174.663 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.012 local terms energy: -78.348441 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -251.380445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.380445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.380445 (E_RNA) where: Base-Base interactions energy: -171.467 where: short stacking energy: -72.436 Base-Backbone interact. energy: -0.001 local terms energy: -79.911840 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -237.980027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.980027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.980027 (E_RNA) where: Base-Base interactions energy: -173.676 where: short stacking energy: -68.150 Base-Backbone interact. energy: -0.061 local terms energy: -64.242662 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -9.007 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -85.666065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.666065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.666065 (E_RNA) where: Base-Base interactions energy: -29.322 where: short stacking energy: -22.613 Base-Backbone interact. energy: -0.134 local terms energy: -56.210044 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -79.959448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.959448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.959448 (E_RNA) where: Base-Base interactions energy: -27.494 where: short stacking energy: -25.811 Base-Backbone interact. energy: -0.156 local terms energy: -52.309437 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -7.107 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -80.232833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.232833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.232833 (E_RNA) where: Base-Base interactions energy: -28.024 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.031 local terms energy: -52.177967 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -5.131 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: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -272.955307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.955307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.955307 (E_RNA) where: Base-Base interactions energy: -183.409 where: short stacking energy: -74.612 Base-Backbone interact. energy: 0.616 local terms energy: -90.162318 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -271.504621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.504621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.504621 (E_RNA) where: Base-Base interactions energy: -188.549 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.021 local terms energy: -82.934990 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -263.575126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.575126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.575126 (E_RNA) where: Base-Base interactions energy: -179.645 where: short stacking energy: -70.773 Base-Backbone interact. energy: -0.005 local terms energy: -83.925228 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -21.619 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -246.709099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.709099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.709099 (E_RNA) where: Base-Base interactions energy: -170.850 where: short stacking energy: -62.314 Base-Backbone interact. energy: -0.044 local terms energy: -75.815375 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -254.440678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.440678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.440678 (E_RNA) where: Base-Base interactions energy: -176.602 where: short stacking energy: -68.068 Base-Backbone interact. energy: -0.005 local terms energy: -77.833639 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -232.479385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.479385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.479385 (E_RNA) where: Base-Base interactions energy: -163.749 where: short stacking energy: -64.131 Base-Backbone interact. energy: -0.004 local terms energy: -68.726536 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -18.802 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -248.442293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.442293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.442293 (E_RNA) where: Base-Base interactions energy: -177.076 where: short stacking energy: -69.681 Base-Backbone interact. energy: -0.037 local terms energy: -71.329585 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -82.609854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.609854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.609854 (E_RNA) where: Base-Base interactions energy: -33.457 where: short stacking energy: -17.706 Base-Backbone interact. energy: -0.311 local terms energy: -48.842259 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -8.362 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -87.057919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.057919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.057919 (E_RNA) where: Base-Base interactions energy: -39.443 where: short stacking energy: -25.886 Base-Backbone interact. energy: -1.051 local terms energy: -46.564561 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -79.149087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.149087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.149087 (E_RNA) where: Base-Base interactions energy: -20.391 where: short stacking energy: -20.391 Base-Backbone interact. energy: -0.132 local terms energy: -58.625987 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -265.838193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.838193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.838193 (E_RNA) where: Base-Base interactions energy: -181.702 where: short stacking energy: -73.295 Base-Backbone interact. energy: -0.001 local terms energy: -84.135618 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -9.337 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -267.675256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.675256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.675256 (E_RNA) where: Base-Base interactions energy: -179.762 where: short stacking energy: -72.028 Base-Backbone interact. energy: -0.003 local terms energy: -87.910377 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -25.026 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -259.013693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.013693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.013693 (E_RNA) where: Base-Base interactions energy: -177.921 where: short stacking energy: -69.908 Base-Backbone interact. energy: -0.025 local terms energy: -81.067653 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -20.474 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -255.938197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.938197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.938197 (E_RNA) where: Base-Base interactions energy: -179.159 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.002 local terms energy: -76.777549 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -257.217464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.217464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.217464 (E_RNA) where: Base-Base interactions energy: -176.367 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.035 local terms energy: -80.815321 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -19.067 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -254.713491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.713491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.713491 (E_RNA) where: Base-Base interactions energy: -178.700 where: short stacking energy: -69.899 Base-Backbone interact. energy: -0.013 local terms energy: -76.000624 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -12.148 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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -224.387656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.387656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.387656 (E_RNA) where: Base-Base interactions energy: -154.654 where: short stacking energy: -60.118 Base-Backbone interact. energy: -0.915 local terms energy: -68.818381 where: bonds (distance) C4'-P energy: -7.767 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -97.156654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.156654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.156654 (E_RNA) where: Base-Base interactions energy: -34.879 where: short stacking energy: -29.166 Base-Backbone interact. energy: -1.419 local terms energy: -60.858774 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -88.580291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.580291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.580291 (E_RNA) where: Base-Base interactions energy: -35.117 where: short stacking energy: -35.117 Base-Backbone interact. energy: -0.102 local terms energy: -53.361114 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -2.713 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: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -71.033512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.033512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.033512 (E_RNA) where: Base-Base interactions energy: -25.106 where: short stacking energy: -23.216 Base-Backbone interact. energy: -0.071 local terms energy: -45.855781 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: 2.970 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: 100 Temperature: 0.900000 Total energy: -271.917947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.917947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.917947 (E_RNA) where: Base-Base interactions energy: -190.195 where: short stacking energy: -78.220 Base-Backbone interact. energy: -0.000 local terms energy: -81.722209 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -273.764271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.764271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.764271 (E_RNA) where: Base-Base interactions energy: -187.668 where: short stacking energy: -78.460 Base-Backbone interact. energy: -0.002 local terms energy: -86.093681 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -259.555020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.555020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.555020 (E_RNA) where: Base-Base interactions energy: -178.031 where: short stacking energy: -67.357 Base-Backbone interact. energy: -0.109 local terms energy: -81.415565 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -255.669191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.669191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.669191 (E_RNA) where: Base-Base interactions energy: -176.491 where: short stacking energy: -64.456 Base-Backbone interact. energy: -0.002 local terms energy: -79.176284 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -253.659537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.659537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.659537 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -68.672 Base-Backbone interact. energy: -0.209 local terms energy: -80.197898 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -9.432 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: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -250.174325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.174325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.174325 (E_RNA) where: Base-Base interactions energy: -177.436 where: short stacking energy: -64.907 Base-Backbone interact. energy: 0.016 local terms energy: -72.754058 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -226.867820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.867820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.867820 (E_RNA) where: Base-Base interactions energy: -158.868 where: short stacking energy: -61.149 Base-Backbone interact. energy: 0.666 local terms energy: -68.666363 where: bonds (distance) C4'-P energy: -7.408 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -88.265796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.265796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.265796 (E_RNA) where: Base-Base interactions energy: -31.436 where: short stacking energy: -31.436 Base-Backbone interact. energy: -0.200 local terms energy: -56.629783 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -89.691505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.691505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.691505 (E_RNA) where: Base-Base interactions energy: -38.023 where: short stacking energy: -36.626 Base-Backbone interact. energy: -0.213 local terms energy: -51.454942 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -73.770500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.770500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.770500 (E_RNA) where: Base-Base interactions energy: -25.749 where: short stacking energy: -25.749 Base-Backbone interact. energy: -0.110 local terms energy: -47.911119 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -11.595 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: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -267.479995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.479995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.479995 (E_RNA) where: Base-Base interactions energy: -183.973 where: short stacking energy: -68.345 Base-Backbone interact. energy: -0.401 local terms energy: -83.105309 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -21.512 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -265.213237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.213237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.213237 (E_RNA) where: Base-Base interactions energy: -181.994 where: short stacking energy: -68.005 Base-Backbone interact. energy: -0.001 local terms energy: -83.217986 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -260.732110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.732110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.732110 (E_RNA) where: Base-Base interactions energy: -180.631 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.012 local terms energy: -80.089186 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -257.067301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.067301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.067301 (E_RNA) where: Base-Base interactions energy: -175.069 where: short stacking energy: -65.891 Base-Backbone interact. energy: -0.280 local terms energy: -81.718601 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -234.092468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.092468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.092468 (E_RNA) where: Base-Base interactions energy: -158.186 where: short stacking energy: -65.507 Base-Backbone interact. energy: -0.655 local terms energy: -75.251584 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -236.937263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.937263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.937263 (E_RNA) where: Base-Base interactions energy: -164.584 where: short stacking energy: -65.813 Base-Backbone interact. energy: -0.159 local terms energy: -72.194358 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -240.314000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.314000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.314000 (E_RNA) where: Base-Base interactions energy: -169.990 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.434 local terms energy: -69.890243 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -79.954093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.954093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.954093 (E_RNA) where: Base-Base interactions energy: -24.096 where: short stacking energy: -20.664 Base-Backbone interact. energy: -0.122 local terms energy: -55.735233 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -2.050 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -100.951688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.951688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.951688 (E_RNA) where: Base-Base interactions energy: -45.040 where: short stacking energy: -26.750 Base-Backbone interact. energy: -0.156 local terms energy: -55.755670 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -7.458 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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -78.204368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.204368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.204368 (E_RNA) where: Base-Base interactions energy: -23.407 where: short stacking energy: -23.407 Base-Backbone interact. energy: -0.149 local terms energy: -54.648137 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -271.182999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.182999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.182999 (E_RNA) where: Base-Base interactions energy: -185.419 where: short stacking energy: -70.976 Base-Backbone interact. energy: -0.066 local terms energy: -85.698014 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -22.114 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: 102 Temperature: 0.950000 Total energy: -266.111554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.111554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.111554 (E_RNA) where: Base-Base interactions energy: -181.404 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.090 local terms energy: -84.617772 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -264.193638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.193638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.193638 (E_RNA) where: Base-Base interactions energy: -187.286 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.201 local terms energy: -76.706683 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -247.662844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.662844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.662844 (E_RNA) where: Base-Base interactions energy: -176.661 where: short stacking energy: -67.608 Base-Backbone interact. energy: -0.040 local terms energy: -70.962434 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -238.930950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.930950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.930950 (E_RNA) where: Base-Base interactions energy: -163.518 where: short stacking energy: -68.559 Base-Backbone interact. energy: -0.015 local terms energy: -75.397865 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -233.991939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.991939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.991939 (E_RNA) where: Base-Base interactions energy: -159.147 where: short stacking energy: -63.003 Base-Backbone interact. energy: -0.077 local terms energy: -74.768163 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -231.015707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.015707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.015707 (E_RNA) where: Base-Base interactions energy: -160.705 where: short stacking energy: -65.213 Base-Backbone interact. energy: 0.017 local terms energy: -70.327737 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -74.986106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.986106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.986106 (E_RNA) where: Base-Base interactions energy: -26.657 where: short stacking energy: -20.562 Base-Backbone interact. energy: -0.086 local terms energy: -48.242773 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: 2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -85.373250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.373250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.373250 (E_RNA) where: Base-Base interactions energy: -29.131 where: short stacking energy: -28.744 Base-Backbone interact. energy: 0.332 local terms energy: -56.574228 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -73.624760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.624760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.624760 (E_RNA) where: Base-Base interactions energy: -31.874 where: short stacking energy: -22.845 Base-Backbone interact. energy: -0.086 local terms energy: -41.664661 where: bonds (distance) C4'-P energy: -3.480 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -273.040335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.040335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.040335 (E_RNA) where: Base-Base interactions energy: -188.601 where: short stacking energy: -76.276 Base-Backbone interact. energy: -0.063 local terms energy: -84.376136 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -270.512788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.512788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.512788 (E_RNA) where: Base-Base interactions energy: -183.701 where: short stacking energy: -72.094 Base-Backbone interact. energy: -0.003 local terms energy: -86.808432 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -261.835946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.835946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.835946 (E_RNA) where: Base-Base interactions energy: -183.445 where: short stacking energy: -72.715 Base-Backbone interact. energy: -0.002 local terms energy: -78.388739 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -264.847347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.847347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.847347 (E_RNA) where: Base-Base interactions energy: -181.545 where: short stacking energy: -73.329 Base-Backbone interact. energy: -0.020 local terms energy: -83.282500 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -255.285033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.285033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.285033 (E_RNA) where: Base-Base interactions energy: -182.258 where: short stacking energy: -65.774 Base-Backbone interact. energy: -0.003 local terms energy: -73.024223 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -253.572923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.572923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.572923 (E_RNA) where: Base-Base interactions energy: -176.273 where: short stacking energy: -67.711 Base-Backbone interact. energy: -0.011 local terms energy: -77.288232 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -18.686 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: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -241.858277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.858277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.858277 (E_RNA) where: Base-Base interactions energy: -167.997 where: short stacking energy: -59.036 Base-Backbone interact. energy: -0.130 local terms energy: -73.730783 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -116.590031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.590031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.590031 (E_RNA) where: Base-Base interactions energy: -57.931 where: short stacking energy: -39.402 Base-Backbone interact. energy: -0.185 local terms energy: -58.473270 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -79.594588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.594588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.594588 (E_RNA) where: Base-Base interactions energy: -30.877 where: short stacking energy: -26.878 Base-Backbone interact. energy: -0.838 local terms energy: -47.879963 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -79.601894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.601894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.601894 (E_RNA) where: Base-Base interactions energy: -33.853 where: short stacking energy: -15.980 Base-Backbone interact. energy: -0.050 local terms energy: -45.698103 where: bonds (distance) C4'-P energy: -9.545 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -3.189 tors. eta vs tors. theta energy: -2.671 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: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -270.024664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.024664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.024664 (E_RNA) where: Base-Base interactions energy: -190.145 where: short stacking energy: -77.554 Base-Backbone interact. energy: -0.014 local terms energy: -79.865682 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -22.145 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -270.594844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.594844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.594844 (E_RNA) where: Base-Base interactions energy: -189.197 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.002 local terms energy: -81.396469 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -263.913765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.913765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.913765 (E_RNA) where: Base-Base interactions energy: -188.899 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.156 local terms energy: -74.858474 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -257.802658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.802658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.802658 (E_RNA) where: Base-Base interactions energy: -179.828 where: short stacking energy: -69.969 Base-Backbone interact. energy: -0.002 local terms energy: -77.973190 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -254.840661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.840661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.840661 (E_RNA) where: Base-Base interactions energy: -181.958 where: short stacking energy: -75.579 Base-Backbone interact. energy: -0.001 local terms energy: -72.881555 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -248.026552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.026552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.026552 (E_RNA) where: Base-Base interactions energy: -173.723 where: short stacking energy: -66.061 Base-Backbone interact. energy: -0.094 local terms energy: -74.209258 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -20.364 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -237.522272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.522272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.522272 (E_RNA) where: Base-Base interactions energy: -162.593 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.017 local terms energy: -74.912001 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -90.588834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.588834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.588834 (E_RNA) where: Base-Base interactions energy: -39.135 where: short stacking energy: -16.864 Base-Backbone interact. energy: -0.624 local terms energy: -50.830287 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -1.512 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -90.616018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.616018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.616018 (E_RNA) where: Base-Base interactions energy: -40.681 where: short stacking energy: -37.365 Base-Backbone interact. energy: 0.558 local terms energy: -50.492831 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -74.272078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.272078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.272078 (E_RNA) where: Base-Base interactions energy: -21.997 where: short stacking energy: -15.792 Base-Backbone interact. energy: -0.227 local terms energy: -52.047896 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -269.623047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.623047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.623047 (E_RNA) where: Base-Base interactions energy: -185.819 where: short stacking energy: -69.904 Base-Backbone interact. energy: 0.528 local terms energy: -84.331973 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -20.108 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: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -264.134437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.134437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.134437 (E_RNA) where: Base-Base interactions energy: -181.717 where: short stacking energy: -72.433 Base-Backbone interact. energy: 0.240 local terms energy: -82.657242 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -12.107 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -263.752342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.752342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.752342 (E_RNA) where: Base-Base interactions energy: -183.777 where: short stacking energy: -76.044 Base-Backbone interact. energy: -0.001 local terms energy: -79.974324 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -258.175018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.175018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.175018 (E_RNA) where: Base-Base interactions energy: -187.820 where: short stacking energy: -76.240 Base-Backbone interact. energy: -0.109 local terms energy: -70.246239 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -253.497268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.497268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.497268 (E_RNA) where: Base-Base interactions energy: -172.293 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.004 local terms energy: -81.200212 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -23.398 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: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -250.161199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.161199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.161199 (E_RNA) where: Base-Base interactions energy: -169.783 where: short stacking energy: -65.125 Base-Backbone interact. energy: -0.083 local terms energy: -80.294728 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -252.688744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.688744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.688744 (E_RNA) where: Base-Base interactions energy: -178.527 where: short stacking energy: -71.161 Base-Backbone interact. energy: -0.010 local terms energy: -74.151291 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -94.012094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.012094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.012094 (E_RNA) where: Base-Base interactions energy: -42.693 where: short stacking energy: -19.473 Base-Backbone interact. energy: 2.641 local terms energy: -53.960255 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -8.844 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -91.659746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.659746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.659746 (E_RNA) where: Base-Base interactions energy: -43.938 where: short stacking energy: -20.953 Base-Backbone interact. energy: -0.201 local terms energy: -47.520372 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -9.596 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -91.452546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.452546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.452546 (E_RNA) where: Base-Base interactions energy: -35.308 where: short stacking energy: -31.657 Base-Backbone interact. energy: -0.275 local terms energy: -55.869965 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -272.066008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.066008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.066008 (E_RNA) where: Base-Base interactions energy: -186.374 where: short stacking energy: -73.763 Base-Backbone interact. energy: -0.006 local terms energy: -85.685819 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -21.961 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -268.041514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.041514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.041514 (E_RNA) where: Base-Base interactions energy: -186.840 where: short stacking energy: -78.473 Base-Backbone interact. energy: -0.020 local terms energy: -81.182007 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -266.146838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.146838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.146838 (E_RNA) where: Base-Base interactions energy: -184.104 where: short stacking energy: -75.993 Base-Backbone interact. energy: -0.001 local terms energy: -82.041879 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -21.846 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -252.945090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.945090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.945090 (E_RNA) where: Base-Base interactions energy: -182.857 where: short stacking energy: -75.449 Base-Backbone interact. energy: -0.148 local terms energy: -69.940158 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -7.563 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -261.690786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.690786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.690786 (E_RNA) where: Base-Base interactions energy: -177.142 where: short stacking energy: -72.189 Base-Backbone interact. energy: -0.002 local terms energy: -84.547180 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -11.926 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: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -247.194652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.194652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.194652 (E_RNA) where: Base-Base interactions energy: -181.282 where: short stacking energy: -74.060 Base-Backbone interact. energy: -0.040 local terms energy: -65.872895 where: bonds (distance) C4'-P energy: -9.538 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -238.948241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.948241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.948241 (E_RNA) where: Base-Base interactions energy: -168.996 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.083 local terms energy: -69.868449 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -20.196 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -79.394818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.394818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.394818 (E_RNA) where: Base-Base interactions energy: -21.082 where: short stacking energy: -17.827 Base-Backbone interact. energy: 0.012 local terms energy: -58.324672 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -85.007856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.007856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.007856 (E_RNA) where: Base-Base interactions energy: -34.703 where: short stacking energy: -21.454 Base-Backbone interact. energy: -0.274 local terms energy: -50.031627 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -11.356 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -80.888070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.888070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.888070 (E_RNA) where: Base-Base interactions energy: -34.686 where: short stacking energy: -21.292 Base-Backbone interact. energy: -0.726 local terms energy: -45.475819 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -269.161272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.161272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.161272 (E_RNA) where: Base-Base interactions energy: -188.858 where: short stacking energy: -75.761 Base-Backbone interact. energy: -0.167 local terms energy: -80.136333 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -258.325078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.325078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.325078 (E_RNA) where: Base-Base interactions energy: -184.081 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.001 local terms energy: -74.242548 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -9.914 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -23.585 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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -263.185516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.185516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.185516 (E_RNA) where: Base-Base interactions energy: -178.431 where: short stacking energy: -66.891 Base-Backbone interact. energy: -0.273 local terms energy: -84.481438 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -269.274063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.274063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.274063 (E_RNA) where: Base-Base interactions energy: -191.467 where: short stacking energy: -77.842 Base-Backbone interact. energy: -0.076 local terms energy: -77.731003 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -253.870591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.870591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.870591 (E_RNA) where: Base-Base interactions energy: -180.213 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.326 local terms energy: -73.330994 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -235.135060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.135060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.135060 (E_RNA) where: Base-Base interactions energy: -167.657 where: short stacking energy: -66.968 Base-Backbone interact. energy: -0.012 local terms energy: -67.466022 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -218.464857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.464857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.464857 (E_RNA) where: Base-Base interactions energy: -149.644 where: short stacking energy: -58.162 Base-Backbone interact. energy: -0.001 local terms energy: -68.819651 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -90.762507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.762507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.762507 (E_RNA) where: Base-Base interactions energy: -31.217 where: short stacking energy: -24.184 Base-Backbone interact. energy: 0.110 local terms energy: -59.655026 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -79.580017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.580017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.580017 (E_RNA) where: Base-Base interactions energy: -26.626 where: short stacking energy: -19.671 Base-Backbone interact. energy: 0.683 local terms energy: -53.636572 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -86.057055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.057055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.057055 (E_RNA) where: Base-Base interactions energy: -32.439 where: short stacking energy: -31.833 Base-Backbone interact. energy: 0.157 local terms energy: -53.775518 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -274.031629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.031629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.031629 (E_RNA) where: Base-Base interactions energy: -198.780 where: short stacking energy: -81.069 Base-Backbone interact. energy: -0.037 local terms energy: -75.214508 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -6.280 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: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -259.823670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.823670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.823670 (E_RNA) where: Base-Base interactions energy: -181.292 where: short stacking energy: -72.900 Base-Backbone interact. energy: 0.392 local terms energy: -78.923401 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -259.127372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.127372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.127372 (E_RNA) where: Base-Base interactions energy: -175.126 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.002 local terms energy: -83.999397 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -271.142221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.142221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.142221 (E_RNA) where: Base-Base interactions energy: -185.138 where: short stacking energy: -74.808 Base-Backbone interact. energy: -0.099 local terms energy: -85.904932 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -23.679 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -251.503761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.503761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.503761 (E_RNA) where: Base-Base interactions energy: -174.494 where: short stacking energy: -71.412 Base-Backbone interact. energy: -0.023 local terms energy: -76.986466 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -247.136587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.136587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.136587 (E_RNA) where: Base-Base interactions energy: -171.748 where: short stacking energy: -69.394 Base-Backbone interact. energy: -0.104 local terms energy: -75.284522 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -232.544041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.544041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.544041 (E_RNA) where: Base-Base interactions energy: -161.295 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.868 local terms energy: -70.380125 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -98.703598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.703598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.703598 (E_RNA) where: Base-Base interactions energy: -38.344 where: short stacking energy: -36.744 Base-Backbone interact. energy: -0.299 local terms energy: -60.059950 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -75.990659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.990659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.990659 (E_RNA) where: Base-Base interactions energy: -22.975 where: short stacking energy: -20.799 Base-Backbone interact. energy: -0.816 local terms energy: -52.200345 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: 2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -75.660312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.660312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.660312 (E_RNA) where: Base-Base interactions energy: -37.399 where: short stacking energy: -26.118 Base-Backbone interact. energy: 1.388 local terms energy: -39.649429 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -3.055 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -273.142542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.142542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.142542 (E_RNA) where: Base-Base interactions energy: -192.317 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.004 local terms energy: -80.821089 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -268.267497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.267497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.267497 (E_RNA) where: Base-Base interactions energy: -181.932 where: short stacking energy: -71.324 Base-Backbone interact. energy: -0.002 local terms energy: -86.333938 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -263.645951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.645951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.645951 (E_RNA) where: Base-Base interactions energy: -176.414 where: short stacking energy: -73.820 Base-Backbone interact. energy: -0.037 local terms energy: -87.194754 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -261.885436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.885436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.885436 (E_RNA) where: Base-Base interactions energy: -183.603 where: short stacking energy: -68.059 Base-Backbone interact. energy: -0.031 local terms energy: -78.252181 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -250.525761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.525761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.525761 (E_RNA) where: Base-Base interactions energy: -184.574 where: short stacking energy: -74.944 Base-Backbone interact. energy: -0.300 local terms energy: -65.651488 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -249.580385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.580385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.580385 (E_RNA) where: Base-Base interactions energy: -174.246 where: short stacking energy: -65.708 Base-Backbone interact. energy: -0.263 local terms energy: -75.070944 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -231.046543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.046543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.046543 (E_RNA) where: Base-Base interactions energy: -159.728 where: short stacking energy: -67.052 Base-Backbone interact. energy: 0.053 local terms energy: -71.371456 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -81.327751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.327751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.327751 (E_RNA) where: Base-Base interactions energy: -31.050 where: short stacking energy: -31.050 Base-Backbone interact. energy: -0.207 local terms energy: -50.070813 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -82.672816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.672816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.672816 (E_RNA) where: Base-Base interactions energy: -35.229 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.139 local terms energy: -47.305028 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -5.778 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -80.117423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.117423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.117423 (E_RNA) where: Base-Base interactions energy: -22.708 where: short stacking energy: -22.708 Base-Backbone interact. energy: 0.045 local terms energy: -57.454732 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -273.819161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.819161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.819161 (E_RNA) where: Base-Base interactions energy: -190.590 where: short stacking energy: -77.559 Base-Backbone interact. energy: -0.309 local terms energy: -82.920496 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -267.618727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.618727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.618727 (E_RNA) where: Base-Base interactions energy: -190.962 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.007 local terms energy: -76.649645 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -259.564277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.564277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.564277 (E_RNA) where: Base-Base interactions energy: -190.368 where: short stacking energy: -78.325 Base-Backbone interact. energy: -0.005 local terms energy: -69.190839 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -255.804978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.804978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.804978 (E_RNA) where: Base-Base interactions energy: -174.323 where: short stacking energy: -66.817 Base-Backbone interact. energy: -0.025 local terms energy: -81.456536 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -20.138 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -250.591138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.591138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.591138 (E_RNA) where: Base-Base interactions energy: -170.220 where: short stacking energy: -64.410 Base-Backbone interact. energy: -0.003 local terms energy: -80.367493 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -243.014124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.014124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.014124 (E_RNA) where: Base-Base interactions energy: -173.018 where: short stacking energy: -66.169 Base-Backbone interact. energy: -0.003 local terms energy: -69.993165 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -208.534695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.534695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.534695 (E_RNA) where: Base-Base interactions energy: -146.666 where: short stacking energy: -52.395 Base-Backbone interact. energy: -0.024 local terms energy: -61.844644 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -93.764751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.764751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.764751 (E_RNA) where: Base-Base interactions energy: -36.843 where: short stacking energy: -36.182 Base-Backbone interact. energy: -0.034 local terms energy: -56.887090 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -95.942578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.942578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.942578 (E_RNA) where: Base-Base interactions energy: -37.175 where: short stacking energy: -37.175 Base-Backbone interact. energy: -0.038 local terms energy: -58.729214 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -77.633028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.633028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.633028 (E_RNA) where: Base-Base interactions energy: -21.575 where: short stacking energy: -21.575 Base-Backbone interact. energy: -0.348 local terms energy: -55.710058 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -9.432 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -271.151053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.151053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.151053 (E_RNA) where: Base-Base interactions energy: -184.412 where: short stacking energy: -76.316 Base-Backbone interact. energy: -0.004 local terms energy: -86.734896 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -270.115273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.115273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.115273 (E_RNA) where: Base-Base interactions energy: -189.846 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.002 local terms energy: -80.266890 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -266.589860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.589860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.589860 (E_RNA) where: Base-Base interactions energy: -182.693 where: short stacking energy: -74.707 Base-Backbone interact. energy: -0.101 local terms energy: -83.795744 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -255.795704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.795704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.795704 (E_RNA) where: Base-Base interactions energy: -173.723 where: short stacking energy: -67.532 Base-Backbone interact. energy: -0.033 local terms energy: -82.040091 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -20.775 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -249.983834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.983834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.983834 (E_RNA) where: Base-Base interactions energy: -177.582 where: short stacking energy: -69.077 Base-Backbone interact. energy: -0.087 local terms energy: -72.313972 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -256.500995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.500995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.500995 (E_RNA) where: Base-Base interactions energy: -180.013 where: short stacking energy: -77.151 Base-Backbone interact. energy: -0.115 local terms energy: -76.373138 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -246.845894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.845894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.845894 (E_RNA) where: Base-Base interactions energy: -177.860 where: short stacking energy: -70.797 Base-Backbone interact. energy: -0.382 local terms energy: -68.603430 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -22.801 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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -88.101420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.101420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.101420 (E_RNA) where: Base-Base interactions energy: -25.008 where: short stacking energy: -24.290 Base-Backbone interact. energy: -0.134 local terms energy: -62.959159 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -78.817528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.817528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.817528 (E_RNA) where: Base-Base interactions energy: -27.706 where: short stacking energy: -27.706 Base-Backbone interact. energy: -0.040 local terms energy: -51.071492 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: 1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -80.709433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.709433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.709433 (E_RNA) where: Base-Base interactions energy: -37.375 where: short stacking energy: -15.655 Base-Backbone interact. energy: -0.652 local terms energy: -42.682629 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -7.885 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: 4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -265.579898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.579898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.579898 (E_RNA) where: Base-Base interactions energy: -181.983 where: short stacking energy: -71.920 Base-Backbone interact. energy: -0.022 local terms energy: -83.574490 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -265.756016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.756016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.756016 (E_RNA) where: Base-Base interactions energy: -189.423 where: short stacking energy: -79.097 Base-Backbone interact. energy: -0.002 local terms energy: -76.330666 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -23.064 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -264.057458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.057458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.057458 (E_RNA) where: Base-Base interactions energy: -185.329 where: short stacking energy: -74.865 Base-Backbone interact. energy: -0.103 local terms energy: -78.625386 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -260.350671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.350671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.350671 (E_RNA) where: Base-Base interactions energy: -180.213 where: short stacking energy: -69.736 Base-Backbone interact. energy: -0.106 local terms energy: -80.031219 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -11.159 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: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -259.098172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.098172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.098172 (E_RNA) where: Base-Base interactions energy: -182.601 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.004 local terms energy: -76.492954 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -9.896 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -249.330834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.330834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.330834 (E_RNA) where: Base-Base interactions energy: -168.673 where: short stacking energy: -66.241 Base-Backbone interact. energy: 0.297 local terms energy: -80.955519 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -238.919109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.919109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.919109 (E_RNA) where: Base-Base interactions energy: -171.217 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.093 local terms energy: -67.609507 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -17.709 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -82.571146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.571146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.571146 (E_RNA) where: Base-Base interactions energy: -22.196 where: short stacking energy: -17.762 Base-Backbone interact. energy: -0.050 local terms energy: -60.324578 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -93.806835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.806835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.806835 (E_RNA) where: Base-Base interactions energy: -44.765 where: short stacking energy: -26.920 Base-Backbone interact. energy: 0.441 local terms energy: -49.482421 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -79.810904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.810904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.810904 (E_RNA) where: Base-Base interactions energy: -25.485 where: short stacking energy: -23.627 Base-Backbone interact. energy: -0.223 local terms energy: -54.103209 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -273.731871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.731871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731871 (E_RNA) where: Base-Base interactions energy: -190.947 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.003 local terms energy: -82.782220 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -267.674257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.674257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.674257 (E_RNA) where: Base-Base interactions energy: -185.041 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.002 local terms energy: -82.631179 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -261.768117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.768117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.768117 (E_RNA) where: Base-Base interactions energy: -183.667 where: short stacking energy: -68.088 Base-Backbone interact. energy: -0.575 local terms energy: -77.526426 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -259.915498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.915498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.915498 (E_RNA) where: Base-Base interactions energy: -174.578 where: short stacking energy: -66.163 Base-Backbone interact. energy: -0.000 local terms energy: -85.337035 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -254.291469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.291469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.291469 (E_RNA) where: Base-Base interactions energy: -186.006 where: short stacking energy: -75.384 Base-Backbone interact. energy: 0.295 local terms energy: -68.580500 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -22.493 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -232.558434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.558434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.558434 (E_RNA) where: Base-Base interactions energy: -163.007 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.039 local terms energy: -69.512603 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -19.633 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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -229.123780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.123780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.123780 (E_RNA) where: Base-Base interactions energy: -157.378 where: short stacking energy: -62.728 Base-Backbone interact. energy: 0.757 local terms energy: -72.502658 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -101.572500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.572500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.572500 (E_RNA) where: Base-Base interactions energy: -35.728 where: short stacking energy: -35.728 Base-Backbone interact. energy: -0.496 local terms energy: -65.348371 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -92.288944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.288944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.288944 (E_RNA) where: Base-Base interactions energy: -44.477 where: short stacking energy: -27.190 Base-Backbone interact. energy: -0.654 local terms energy: -47.157831 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -8.881 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -76.089659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.089659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.089659 (E_RNA) where: Base-Base interactions energy: -26.395 where: short stacking energy: -24.135 Base-Backbone interact. energy: -0.227 local terms energy: -49.468485 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: 2.464 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -271.180912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.180912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.180912 (E_RNA) where: Base-Base interactions energy: -181.366 where: short stacking energy: -68.992 Base-Backbone interact. energy: -0.124 local terms energy: -89.691736 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -15.141 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: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -266.984786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.984786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.984786 (E_RNA) where: Base-Base interactions energy: -186.216 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.128 local terms energy: -80.641474 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -266.724888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.724888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.724888 (E_RNA) where: Base-Base interactions energy: -188.147 where: short stacking energy: -74.648 Base-Backbone interact. energy: -0.013 local terms energy: -78.564577 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -259.626956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.626956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.626956 (E_RNA) where: Base-Base interactions energy: -179.123 where: short stacking energy: -75.302 Base-Backbone interact. energy: -0.055 local terms energy: -80.449025 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -230.528557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.528557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.528557 (E_RNA) where: Base-Base interactions energy: -155.007 where: short stacking energy: -61.668 Base-Backbone interact. energy: -0.009 local terms energy: -75.512545 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -247.025357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.025357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.025357 (E_RNA) where: Base-Base interactions energy: -170.707 where: short stacking energy: -66.329 Base-Backbone interact. energy: -0.144 local terms energy: -76.173846 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -230.061613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.061613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.061613 (E_RNA) where: Base-Base interactions energy: -160.667 where: short stacking energy: -62.539 Base-Backbone interact. energy: -0.191 local terms energy: -69.203321 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -17.589 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: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -87.039199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.039199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.039199 (E_RNA) where: Base-Base interactions energy: -33.617 where: short stacking energy: -33.330 Base-Backbone interact. energy: -0.036 local terms energy: -53.386179 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -1.288 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: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -87.403190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.403190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.403190 (E_RNA) where: Base-Base interactions energy: -31.113 where: short stacking energy: -27.532 Base-Backbone interact. energy: 0.094 local terms energy: -56.384008 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -78.049463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.049463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.049463 (E_RNA) where: Base-Base interactions energy: -26.103 where: short stacking energy: -20.216 Base-Backbone interact. energy: -0.096 local terms energy: -51.850221 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -272.900881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.900881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.900881 (E_RNA) where: Base-Base interactions energy: -185.775 where: short stacking energy: -74.696 Base-Backbone interact. energy: -0.009 local terms energy: -87.116708 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -268.268492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.268492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.268492 (E_RNA) where: Base-Base interactions energy: -184.760 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.105 local terms energy: -83.403755 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -12.097 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: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -257.957846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.957846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.957846 (E_RNA) where: Base-Base interactions energy: -179.873 where: short stacking energy: -67.973 Base-Backbone interact. energy: -0.743 local terms energy: -77.341606 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -262.312215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.312215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.312215 (E_RNA) where: Base-Base interactions energy: -185.705 where: short stacking energy: -75.921 Base-Backbone interact. energy: -0.002 local terms energy: -76.605541 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -229.465743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.465743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.465743 (E_RNA) where: Base-Base interactions energy: -159.657 where: short stacking energy: -63.592 Base-Backbone interact. energy: -0.051 local terms energy: -69.757865 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -233.799363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.799363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.799363 (E_RNA) where: Base-Base interactions energy: -165.344 where: short stacking energy: -64.466 Base-Backbone interact. energy: -0.104 local terms energy: -68.352060 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -19.486 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: 115 Temperature: 1.200000 Total energy: -235.080985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.080985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.080985 (E_RNA) where: Base-Base interactions energy: -167.441 where: short stacking energy: -64.671 Base-Backbone interact. energy: -0.008 local terms energy: -67.631755 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -88.579140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.579140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.579140 (E_RNA) where: Base-Base interactions energy: -38.305 where: short stacking energy: -33.691 Base-Backbone interact. energy: -0.283 local terms energy: -49.991172 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -7.909 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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -85.651095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.651095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.651095 (E_RNA) where: Base-Base interactions energy: -53.698 where: short stacking energy: -28.814 Base-Backbone interact. energy: -0.354 local terms energy: -31.599383 where: bonds (distance) C4'-P energy: -6.313 bonds (distance) P-C4' energy: -8.396 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -8.577 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -104.939141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.939141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.939141 (E_RNA) where: Base-Base interactions energy: -47.960 where: short stacking energy: -26.850 Base-Backbone interact. energy: -0.092 local terms energy: -56.886971 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -272.310604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.310604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.310604 (E_RNA) where: Base-Base interactions energy: -194.752 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.002 local terms energy: -77.555927 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -264.062410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.062410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.062410 (E_RNA) where: Base-Base interactions energy: -189.584 where: short stacking energy: -70.924 Base-Backbone interact. energy: -0.177 local terms energy: -74.301308 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -264.220316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.220316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.220316 (E_RNA) where: Base-Base interactions energy: -176.500 where: short stacking energy: -70.297 Base-Backbone interact. energy: -0.055 local terms energy: -87.665558 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -254.491806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.491806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.491806 (E_RNA) where: Base-Base interactions energy: -179.471 where: short stacking energy: -68.759 Base-Backbone interact. energy: -0.201 local terms energy: -74.820240 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -232.010196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.010196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.010196 (E_RNA) where: Base-Base interactions energy: -164.396 where: short stacking energy: -60.516 Base-Backbone interact. energy: -0.067 local terms energy: -67.547066 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -240.044889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.044889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.044889 (E_RNA) where: Base-Base interactions energy: -176.119 where: short stacking energy: -69.672 Base-Backbone interact. energy: -0.216 local terms energy: -63.709682 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -8.319 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -227.836165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.836165 (E_RNA) where: Base-Base interactions energy: -159.255 where: short stacking energy: -65.039 Base-Backbone interact. energy: -0.070 local terms energy: -68.511721 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -89.187643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.187643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.187643 (E_RNA) where: Base-Base interactions energy: -35.424 where: short stacking energy: -20.500 Base-Backbone interact. energy: -0.994 local terms energy: -52.769089 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -79.182219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.182219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.182219 (E_RNA) where: Base-Base interactions energy: -34.654 where: short stacking energy: -32.426 Base-Backbone interact. energy: -0.055 local terms energy: -44.473032 where: bonds (distance) C4'-P energy: -8.914 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: 0.054 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: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -77.390384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.390384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.390384 (E_RNA) where: Base-Base interactions energy: -28.741 where: short stacking energy: -25.917 Base-Backbone interact. energy: -0.068 local terms energy: -48.581266 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -6.734 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -265.411906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.411906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.411906 (E_RNA) where: Base-Base interactions energy: -187.485 where: short stacking energy: -76.882 Base-Backbone interact. energy: -0.208 local terms energy: -77.719198 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -268.878262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.878262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.878262 (E_RNA) where: Base-Base interactions energy: -186.845 where: short stacking energy: -77.517 Base-Backbone interact. energy: -0.082 local terms energy: -81.950974 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -264.575336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.575336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.575336 (E_RNA) where: Base-Base interactions energy: -180.805 where: short stacking energy: -73.064 Base-Backbone interact. energy: 0.372 local terms energy: -84.141556 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -21.903 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -263.194109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.194109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.194109 (E_RNA) where: Base-Base interactions energy: -190.261 where: short stacking energy: -73.738 Base-Backbone interact. energy: -0.058 local terms energy: -72.874804 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -253.475890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.475890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.475890 (E_RNA) where: Base-Base interactions energy: -185.971 where: short stacking energy: -71.732 Base-Backbone interact. energy: -0.077 local terms energy: -67.428366 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -246.297749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.297749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.297749 (E_RNA) where: Base-Base interactions energy: -175.785 where: short stacking energy: -68.129 Base-Backbone interact. energy: -0.040 local terms energy: -70.472715 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -19.802 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: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -223.729712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.729712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.729712 (E_RNA) where: Base-Base interactions energy: -146.973 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.088 local terms energy: -76.669060 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -18.639 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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -93.900924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.900924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.900924 (E_RNA) where: Base-Base interactions energy: -49.099 where: short stacking energy: -31.068 Base-Backbone interact. energy: -0.897 local terms energy: -43.905109 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: 0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -95.541950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.541950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.541950 (E_RNA) where: Base-Base interactions energy: -40.610 where: short stacking energy: -37.094 Base-Backbone interact. energy: -0.132 local terms energy: -54.800022 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -6.431 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -80.995963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.995963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.995963 (E_RNA) where: Base-Base interactions energy: -33.327 where: short stacking energy: -26.437 Base-Backbone interact. energy: -0.096 local terms energy: -47.572993 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -266.654785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.654785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.654785 (E_RNA) where: Base-Base interactions energy: -184.080 where: short stacking energy: -73.957 Base-Backbone interact. energy: -0.010 local terms energy: -82.564695 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -267.930927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.930927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.930927 (E_RNA) where: Base-Base interactions energy: -190.435 where: short stacking energy: -75.174 Base-Backbone interact. energy: 0.504 local terms energy: -78.000286 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -10.791 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -270.715299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.715299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.715299 (E_RNA) where: Base-Base interactions energy: -187.861 where: short stacking energy: -72.937 Base-Backbone interact. energy: -0.037 local terms energy: -82.817516 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -261.548704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.548704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.548704 (E_RNA) where: Base-Base interactions energy: -180.298 where: short stacking energy: -69.117 Base-Backbone interact. energy: -0.054 local terms energy: -81.196456 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -258.620063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.620063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.620063 (E_RNA) where: Base-Base interactions energy: -179.969 where: short stacking energy: -71.174 Base-Backbone interact. energy: -0.228 local terms energy: -78.423410 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -246.249110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.249110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.249110 (E_RNA) where: Base-Base interactions energy: -172.246 where: short stacking energy: -63.421 Base-Backbone interact. energy: -0.012 local terms energy: -73.991198 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -19.731 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: 118 Temperature: 1.200000 Total energy: -234.076477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.076477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.076477 (E_RNA) where: Base-Base interactions energy: -159.371 where: short stacking energy: -63.687 Base-Backbone interact. energy: -0.002 local terms energy: -74.703593 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -85.793446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.793446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.793446 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -33.136 Base-Backbone interact. energy: -0.166 local terms energy: -43.578621 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -9.540 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -6.476 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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -92.393837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.393837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.393837 (E_RNA) where: Base-Base interactions energy: -28.048 where: short stacking energy: -26.617 Base-Backbone interact. energy: -0.008 local terms energy: -64.337828 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -76.611007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.611007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.611007 (E_RNA) where: Base-Base interactions energy: -29.001 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.025 local terms energy: -47.585003 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -268.672389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.672389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.672389 (E_RNA) where: Base-Base interactions energy: -185.638 where: short stacking energy: -73.799 Base-Backbone interact. energy: -0.001 local terms energy: -83.033446 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -265.838983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.838983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.838983 (E_RNA) where: Base-Base interactions energy: -180.826 where: short stacking energy: -74.195 Base-Backbone interact. energy: -0.010 local terms energy: -85.003383 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -257.643319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.643319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.643319 (E_RNA) where: Base-Base interactions energy: -180.429 where: short stacking energy: -69.282 Base-Backbone interact. energy: -0.159 local terms energy: -77.055552 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -23.175 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: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -262.514794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.514794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.514794 (E_RNA) where: Base-Base interactions energy: -185.408 where: short stacking energy: -69.910 Base-Backbone interact. energy: -0.001 local terms energy: -77.105297 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -249.484918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.484918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.484918 (E_RNA) where: Base-Base interactions energy: -172.220 where: short stacking energy: -62.281 Base-Backbone interact. energy: -0.115 local terms energy: -77.149965 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -19.143 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -249.411403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.411403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.411403 (E_RNA) where: Base-Base interactions energy: -175.473 where: short stacking energy: -72.571 Base-Backbone interact. energy: -0.000 local terms energy: -73.938116 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -23.560 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -244.583776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.583776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.583776 (E_RNA) where: Base-Base interactions energy: -174.349 where: short stacking energy: -63.250 Base-Backbone interact. energy: 1.241 local terms energy: -71.476233 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -21.476 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -92.440800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.440800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.440800 (E_RNA) where: Base-Base interactions energy: -38.923 where: short stacking energy: -34.309 Base-Backbone interact. energy: -0.142 local terms energy: -53.375272 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -86.303185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.303185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.303185 (E_RNA) where: Base-Base interactions energy: -29.881 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.033 local terms energy: -56.389286 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -3.181 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: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -81.677660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.677660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.677660 (E_RNA) where: Base-Base interactions energy: -33.081 where: short stacking energy: -33.081 Base-Backbone interact. energy: -0.065 local terms energy: -48.531200 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -271.287519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.287519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.287519 (E_RNA) where: Base-Base interactions energy: -189.943 where: short stacking energy: -79.101 Base-Backbone interact. energy: -0.007 local terms energy: -81.338181 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -10.118 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: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -264.790012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.790012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.790012 (E_RNA) where: Base-Base interactions energy: -182.361 where: short stacking energy: -77.401 Base-Backbone interact. energy: -0.031 local terms energy: -82.398902 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -258.818186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.818186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.818186 (E_RNA) where: Base-Base interactions energy: -175.595 where: short stacking energy: -66.859 Base-Backbone interact. energy: -0.002 local terms energy: -83.221482 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -258.512166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.512166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.512166 (E_RNA) where: Base-Base interactions energy: -179.863 where: short stacking energy: -69.340 Base-Backbone interact. energy: 1.966 local terms energy: -80.614888 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -263.633241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.633241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.633241 (E_RNA) where: Base-Base interactions energy: -182.797 where: short stacking energy: -67.138 Base-Backbone interact. energy: -0.579 local terms energy: -80.256604 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -254.281908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.281908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.281908 (E_RNA) where: Base-Base interactions energy: -181.075 where: short stacking energy: -70.787 Base-Backbone interact. energy: -0.169 local terms energy: -73.038371 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -21.265 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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -249.199867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.199867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.199867 (E_RNA) where: Base-Base interactions energy: -171.704 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.030 local terms energy: -77.465790 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -9.297 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: 120 Temperature: 1.250000 Total energy: -87.401752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.401752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.401752 (E_RNA) where: Base-Base interactions energy: -27.297 where: short stacking energy: -27.297 Base-Backbone interact. energy: -0.109 local terms energy: -59.995518 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -3.005 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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -80.846577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.846577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.846577 (E_RNA) where: Base-Base interactions energy: -23.498 where: short stacking energy: -21.929 Base-Backbone interact. energy: -0.045 local terms energy: -57.303480 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -3.716 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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -77.896214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.896214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.896214 (E_RNA) where: Base-Base interactions energy: -27.872 where: short stacking energy: -23.429 Base-Backbone interact. energy: -0.169 local terms energy: -49.855517 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: 1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -270.534005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.534005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.534005 (E_RNA) where: Base-Base interactions energy: -186.354 where: short stacking energy: -77.530 Base-Backbone interact. energy: -0.000 local terms energy: -84.179431 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -263.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.796565 (E_RNA) where: Base-Base interactions energy: -183.186 where: short stacking energy: -70.954 Base-Backbone interact. energy: -0.012 local terms energy: -80.598606 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -257.746777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.746777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.746777 (E_RNA) where: Base-Base interactions energy: -180.570 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.045 local terms energy: -77.131747 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -260.620486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.620486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.620486 (E_RNA) where: Base-Base interactions energy: -180.492 where: short stacking energy: -75.757 Base-Backbone interact. energy: -0.226 local terms energy: -79.902318 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -23.278 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -230.392145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.392145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.392145 (E_RNA) where: Base-Base interactions energy: -159.851 where: short stacking energy: -62.695 Base-Backbone interact. energy: -0.119 local terms energy: -70.421506 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -245.291325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.291325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.291325 (E_RNA) where: Base-Base interactions energy: -174.319 where: short stacking energy: -61.496 Base-Backbone interact. energy: -0.012 local terms energy: -70.959944 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -243.933576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.933576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.933576 (E_RNA) where: Base-Base interactions energy: -161.522 where: short stacking energy: -69.175 Base-Backbone interact. energy: -0.041 local terms energy: -82.369985 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -79.357469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.357469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.357469 (E_RNA) where: Base-Base interactions energy: -37.748 where: short stacking energy: -25.905 Base-Backbone interact. energy: -0.026 local terms energy: -41.583921 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: 1.926 tors. eta vs tors. theta energy: -1.377 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: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -77.380117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.380117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.380117 (E_RNA) where: Base-Base interactions energy: -25.805 where: short stacking energy: -25.805 Base-Backbone interact. energy: -0.227 local terms energy: -51.347877 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -80.581281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.581281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.581281 (E_RNA) where: Base-Base interactions energy: -28.685 where: short stacking energy: -27.993 Base-Backbone interact. energy: 3.162 local terms energy: -55.058258 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -269.151785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.151785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.151785 (E_RNA) where: Base-Base interactions energy: -186.237 where: short stacking energy: -75.917 Base-Backbone interact. energy: -0.441 local terms energy: -82.474086 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -264.168080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.168080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.168080 (E_RNA) where: Base-Base interactions energy: -181.616 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.104 local terms energy: -82.448547 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -23.888 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: 122 Temperature: 1.000000 Total energy: -263.062389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.062389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.062389 (E_RNA) where: Base-Base interactions energy: -179.922 where: short stacking energy: -69.356 Base-Backbone interact. energy: -0.115 local terms energy: -83.025755 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -265.213844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.213844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.213844 (E_RNA) where: Base-Base interactions energy: -178.994 where: short stacking energy: -70.130 Base-Backbone interact. energy: -0.001 local terms energy: -86.218452 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -253.065246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.065246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.065246 (E_RNA) where: Base-Base interactions energy: -171.539 where: short stacking energy: -67.147 Base-Backbone interact. energy: -0.041 local terms energy: -81.484755 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -231.462528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.462528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.462528 (E_RNA) where: Base-Base interactions energy: -156.902 where: short stacking energy: -64.053 Base-Backbone interact. energy: -0.132 local terms energy: -74.428233 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -230.408840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.408840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.408840 (E_RNA) where: Base-Base interactions energy: -159.365 where: short stacking energy: -65.786 Base-Backbone interact. energy: -0.046 local terms energy: -70.998064 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -21.603 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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -85.462089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.462089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.462089 (E_RNA) where: Base-Base interactions energy: -25.523 where: short stacking energy: -23.648 Base-Backbone interact. energy: -0.151 local terms energy: -59.787763 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -3.045 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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -82.635713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.635713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.635713 (E_RNA) where: Base-Base interactions energy: -28.402 where: short stacking energy: -29.202 Base-Backbone interact. energy: -0.137 local terms energy: -54.097283 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -76.843832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.843832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.843832 (E_RNA) where: Base-Base interactions energy: -27.490 where: short stacking energy: -23.097 Base-Backbone interact. energy: -0.199 local terms energy: -49.155573 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: 3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -274.810505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.810505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.810505 (E_RNA) where: Base-Base interactions energy: -191.824 where: short stacking energy: -81.518 Base-Backbone interact. energy: -0.575 local terms energy: -82.411666 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -273.222854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.222854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.222854 (E_RNA) where: Base-Base interactions energy: -185.236 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.002 local terms energy: -87.984957 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -259.483404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.483404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.483404 (E_RNA) where: Base-Base interactions energy: -175.750 where: short stacking energy: -67.928 Base-Backbone interact. energy: -0.081 local terms energy: -83.651995 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -11.105 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: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -260.414345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.414345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.414345 (E_RNA) where: Base-Base interactions energy: -183.947 where: short stacking energy: -74.654 Base-Backbone interact. energy: -0.040 local terms energy: -76.427863 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -255.832597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.832597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.832597 (E_RNA) where: Base-Base interactions energy: -181.441 where: short stacking energy: -69.299 Base-Backbone interact. energy: -0.008 local terms energy: -74.383868 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -236.373089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.373089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.373089 (E_RNA) where: Base-Base interactions energy: -162.311 where: short stacking energy: -66.762 Base-Backbone interact. energy: -0.008 local terms energy: -74.054436 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -243.888932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.888932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.888932 (E_RNA) where: Base-Base interactions energy: -171.522 where: short stacking energy: -66.910 Base-Backbone interact. energy: -0.118 local terms energy: -72.249141 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -84.255678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.255678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.255678 (E_RNA) where: Base-Base interactions energy: -34.780 where: short stacking energy: -34.780 Base-Backbone interact. energy: -0.207 local terms energy: -49.268662 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -85.646451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.646451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.646451 (E_RNA) where: Base-Base interactions energy: -30.941 where: short stacking energy: -32.703 Base-Backbone interact. energy: -0.174 local terms energy: -54.531469 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -72.265808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.265808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.265808 (E_RNA) where: Base-Base interactions energy: -19.663 where: short stacking energy: -14.391 Base-Backbone interact. energy: -0.123 local terms energy: -52.479713 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: 0.448 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: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -266.026480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.026480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.026480 (E_RNA) where: Base-Base interactions energy: -182.304 where: short stacking energy: -73.747 Base-Backbone interact. energy: -0.003 local terms energy: -83.718746 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -264.523859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.523859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.523859 (E_RNA) where: Base-Base interactions energy: -179.588 where: short stacking energy: -66.953 Base-Backbone interact. energy: -0.002 local terms energy: -84.933679 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -259.732774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.732774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.732774 (E_RNA) where: Base-Base interactions energy: -179.454 where: short stacking energy: -73.880 Base-Backbone interact. energy: -0.001 local terms energy: -80.277405 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -19.613 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: 124 Temperature: 1.050000 Total energy: -256.892981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.892981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.892981 (E_RNA) where: Base-Base interactions energy: -180.773 where: short stacking energy: -71.278 Base-Backbone interact. energy: -0.305 local terms energy: -75.815325 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -21.679 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: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -250.742096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.742096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.742096 (E_RNA) where: Base-Base interactions energy: -177.420 where: short stacking energy: -68.465 Base-Backbone interact. energy: -0.153 local terms energy: -73.169335 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -20.899 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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -251.398319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.398319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.398319 (E_RNA) where: Base-Base interactions energy: -175.046 where: short stacking energy: -65.026 Base-Backbone interact. energy: -0.115 local terms energy: -76.237416 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -11.967 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -230.441592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.441592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.441592 (E_RNA) where: Base-Base interactions energy: -161.786 where: short stacking energy: -68.571 Base-Backbone interact. energy: 0.226 local terms energy: -68.882065 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -96.436394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.436394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.436394 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.129 local terms energy: -51.748730 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -85.385355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.385355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.385355 (E_RNA) where: Base-Base interactions energy: -38.351 where: short stacking energy: -38.351 Base-Backbone interact. energy: 0.485 local terms energy: -47.519903 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -79.849940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.849940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.849940 (E_RNA) where: Base-Base interactions energy: -30.699 where: short stacking energy: -30.699 Base-Backbone interact. energy: 0.547 local terms energy: -49.697973 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -6.522 flat angles P-C4'-P energy: -10.042 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: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -274.026121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.026121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.026121 (E_RNA) where: Base-Base interactions energy: -188.551 where: short stacking energy: -78.250 Base-Backbone interact. energy: -0.621 local terms energy: -84.854048 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -268.642852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.642852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.642852 (E_RNA) where: Base-Base interactions energy: -185.455 where: short stacking energy: -71.278 Base-Backbone interact. energy: -0.122 local terms energy: -83.065559 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -21.580 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -262.751605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.751605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.751605 (E_RNA) where: Base-Base interactions energy: -178.477 where: short stacking energy: -72.417 Base-Backbone interact. energy: -0.577 local terms energy: -83.696748 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -19.749 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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -256.301786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.301786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.301786 (E_RNA) where: Base-Base interactions energy: -179.229 where: short stacking energy: -73.855 Base-Backbone interact. energy: -0.219 local terms energy: -76.853380 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -254.178143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.178143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.178143 (E_RNA) where: Base-Base interactions energy: -177.228 where: short stacking energy: -63.956 Base-Backbone interact. energy: -0.532 local terms energy: -76.418639 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -217.066705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.066705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.066705 (E_RNA) where: Base-Base interactions energy: -148.830 where: short stacking energy: -57.213 Base-Backbone interact. energy: -0.012 local terms energy: -68.224419 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -246.185946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.185946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.185946 (E_RNA) where: Base-Base interactions energy: -173.659 where: short stacking energy: -60.195 Base-Backbone interact. energy: -0.695 local terms energy: -71.831774 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -87.791178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.791178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.791178 (E_RNA) where: Base-Base interactions energy: -26.903 where: short stacking energy: -26.903 Base-Backbone interact. energy: -0.012 local terms energy: -60.876030 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -77.497990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.497990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.497990 (E_RNA) where: Base-Base interactions energy: -29.803 where: short stacking energy: -23.094 Base-Backbone interact. energy: 0.067 local terms energy: -47.762024 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -5.575 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -75.327662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.327662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.327662 (E_RNA) where: Base-Base interactions energy: -26.365 where: short stacking energy: -26.365 Base-Backbone interact. energy: 0.717 local terms energy: -49.679498 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -272.467749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.467749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.467749 (E_RNA) where: Base-Base interactions energy: -190.419 where: short stacking energy: -77.342 Base-Backbone interact. energy: -0.207 local terms energy: -81.841688 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -266.568904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.568904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.568904 (E_RNA) where: Base-Base interactions energy: -181.317 where: short stacking energy: -73.922 Base-Backbone interact. energy: -0.001 local terms energy: -85.251291 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -258.967413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.967413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.967413 (E_RNA) where: Base-Base interactions energy: -175.516 where: short stacking energy: -74.436 Base-Backbone interact. energy: -0.011 local terms energy: -83.440073 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -21.482 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -254.085292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.085292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.085292 (E_RNA) where: Base-Base interactions energy: -177.234 where: short stacking energy: -68.706 Base-Backbone interact. energy: -0.003 local terms energy: -76.848979 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -254.204671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.204671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.204671 (E_RNA) where: Base-Base interactions energy: -178.956 where: short stacking energy: -66.632 Base-Backbone interact. energy: -0.212 local terms energy: -75.036478 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -258.723485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.723485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.723485 (E_RNA) where: Base-Base interactions energy: -178.304 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.000 local terms energy: -80.419315 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -12.961 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: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -232.698394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.698394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.698394 (E_RNA) where: Base-Base interactions energy: -167.943 where: short stacking energy: -63.689 Base-Backbone interact. energy: -0.002 local terms energy: -64.753117 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -91.283336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.283336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.283336 (E_RNA) where: Base-Base interactions energy: -35.962 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.056 local terms energy: -55.265396 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -4.486 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -95.368215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.368215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.368215 (E_RNA) where: Base-Base interactions energy: -41.167 where: short stacking energy: -39.389 Base-Backbone interact. energy: -0.569 local terms energy: -53.632116 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -75.732436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.732436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.732436 (E_RNA) where: Base-Base interactions energy: -27.720 where: short stacking energy: -25.216 Base-Backbone interact. energy: -0.185 local terms energy: -47.828174 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -8.594 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -270.945936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.945936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.945936 (E_RNA) where: Base-Base interactions energy: -187.281 where: short stacking energy: -74.876 Base-Backbone interact. energy: -0.001 local terms energy: -83.664259 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -266.630199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.630199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.630199 (E_RNA) where: Base-Base interactions energy: -182.863 where: short stacking energy: -73.212 Base-Backbone interact. energy: -0.389 local terms energy: -83.377991 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -21.949 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: 127 Temperature: 1.000000 Total energy: -265.636463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.636463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.636463 (E_RNA) where: Base-Base interactions energy: -182.010 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.001 local terms energy: -83.625190 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -258.707360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.707360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.707360 (E_RNA) where: Base-Base interactions energy: -177.415 where: short stacking energy: -70.043 Base-Backbone interact. energy: -0.001 local terms energy: -81.291291 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -254.406858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.406858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.406858 (E_RNA) where: Base-Base interactions energy: -180.667 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.007 local terms energy: -73.733119 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -249.667504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.667504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.667504 (E_RNA) where: Base-Base interactions energy: -180.251 where: short stacking energy: -67.322 Base-Backbone interact. energy: 0.118 local terms energy: -69.534733 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -19.165 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: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -231.877079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.877079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.877079 (E_RNA) where: Base-Base interactions energy: -160.694 where: short stacking energy: -61.944 Base-Backbone interact. energy: -0.027 local terms energy: -71.156267 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -95.497730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.497730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.497730 (E_RNA) where: Base-Base interactions energy: -28.976 where: short stacking energy: -24.115 Base-Backbone interact. energy: -0.161 local terms energy: -66.361034 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -97.802710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.802710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.802710 (E_RNA) where: Base-Base interactions energy: -52.901 where: short stacking energy: -26.942 Base-Backbone interact. energy: -0.401 local terms energy: -44.500703 where: bonds (distance) C4'-P energy: -5.636 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -72.939822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.939822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.939822 (E_RNA) where: Base-Base interactions energy: -17.638 where: short stacking energy: -17.638 Base-Backbone interact. energy: -0.110 local terms energy: -55.191755 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -270.139439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.139439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.139439 (E_RNA) where: Base-Base interactions energy: -188.082 where: short stacking energy: -78.913 Base-Backbone interact. energy: 0.047 local terms energy: -82.104233 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -269.562792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.562792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.562792 (E_RNA) where: Base-Base interactions energy: -193.237 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.100 local terms energy: -76.225758 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -260.427866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.427866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.427866 (E_RNA) where: Base-Base interactions energy: -181.961 where: short stacking energy: -73.037 Base-Backbone interact. energy: 0.339 local terms energy: -78.806054 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -22.387 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: 128 Temperature: 1.050000 Total energy: -260.763185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.763185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.763185 (E_RNA) where: Base-Base interactions energy: -181.373 where: short stacking energy: -70.730 Base-Backbone interact. energy: -0.028 local terms energy: -79.361675 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -252.287199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.287199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.287199 (E_RNA) where: Base-Base interactions energy: -177.658 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.001 local terms energy: -74.627546 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -20.331 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -247.661238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.661238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.661238 (E_RNA) where: Base-Base interactions energy: -176.588 where: short stacking energy: -64.865 Base-Backbone interact. energy: -0.014 local terms energy: -71.058495 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -221.093859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.093859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.093859 (E_RNA) where: Base-Base interactions energy: -153.389 where: short stacking energy: -61.705 Base-Backbone interact. energy: -0.323 local terms energy: -67.381929 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -14.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -91.089163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.089163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.089163 (E_RNA) where: Base-Base interactions energy: -40.718 where: short stacking energy: -39.601 Base-Backbone interact. energy: 0.724 local terms energy: -51.094345 where: bonds (distance) C4'-P energy: -9.425 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -76.482777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.482777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.482777 (E_RNA) where: Base-Base interactions energy: -25.757 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.481 local terms energy: -50.244386 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -73.722585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.722585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.722585 (E_RNA) where: Base-Base interactions energy: -27.604 where: short stacking energy: -23.876 Base-Backbone interact. energy: 0.624 local terms energy: -46.742937 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -265.140750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.140750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.140750 (E_RNA) where: Base-Base interactions energy: -185.669 where: short stacking energy: -73.995 Base-Backbone interact. energy: -0.004 local terms energy: -79.467449 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -265.846694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.846694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.846694 (E_RNA) where: Base-Base interactions energy: -185.060 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.031 local terms energy: -80.755244 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -7.899 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -269.779662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.779662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.779662 (E_RNA) where: Base-Base interactions energy: -185.795 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.378 local terms energy: -83.605688 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -23.200 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -263.060647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.060647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.060647 (E_RNA) where: Base-Base interactions energy: -183.218 where: short stacking energy: -73.354 Base-Backbone interact. energy: -0.090 local terms energy: -79.752893 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -254.481992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.481992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.481992 (E_RNA) where: Base-Base interactions energy: -175.766 where: short stacking energy: -70.076 Base-Backbone interact. energy: -0.051 local terms energy: -78.664989 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -251.745102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.745102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.745102 (E_RNA) where: Base-Base interactions energy: -176.691 where: short stacking energy: -72.586 Base-Backbone interact. energy: 2.076 local terms energy: -77.130049 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -245.788207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.788207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.788207 (E_RNA) where: Base-Base interactions energy: -167.789 where: short stacking energy: -69.876 Base-Backbone interact. energy: -0.003 local terms energy: -77.996244 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -80.250881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.250881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.250881 (E_RNA) where: Base-Base interactions energy: -24.890 where: short stacking energy: -24.642 Base-Backbone interact. energy: -0.252 local terms energy: -55.109311 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -80.149251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.149251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.149251 (E_RNA) where: Base-Base interactions energy: -32.429 where: short stacking energy: -31.736 Base-Backbone interact. energy: -0.158 local terms energy: -47.561776 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -86.068471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.068471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.068471 (E_RNA) where: Base-Base interactions energy: -37.196 where: short stacking energy: -28.676 Base-Backbone interact. energy: -0.344 local terms energy: -48.527831 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -8.880 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: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -269.310484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.310484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.310484 (E_RNA) where: Base-Base interactions energy: -184.406 where: short stacking energy: -71.677 Base-Backbone interact. energy: -0.132 local terms energy: -84.772210 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -21.918 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -263.926727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.926727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.926727 (E_RNA) where: Base-Base interactions energy: -180.658 where: short stacking energy: -68.067 Base-Backbone interact. energy: -0.105 local terms energy: -83.163744 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -23.342 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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -263.054999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.054999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.054999 (E_RNA) where: Base-Base interactions energy: -178.132 where: short stacking energy: -68.487 Base-Backbone interact. energy: -0.002 local terms energy: -84.921292 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -22.479 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -258.865294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.865294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.865294 (E_RNA) where: Base-Base interactions energy: -172.373 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.183 local terms energy: -86.309026 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -22.609 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -255.614436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.614436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.614436 (E_RNA) where: Base-Base interactions energy: -179.005 where: short stacking energy: -74.557 Base-Backbone interact. energy: -0.400 local terms energy: -76.209359 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -246.518819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.518819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.518819 (E_RNA) where: Base-Base interactions energy: -172.339 where: short stacking energy: -69.613 Base-Backbone interact. energy: -0.001 local terms energy: -74.178818 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -246.297594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.297594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.297594 (E_RNA) where: Base-Base interactions energy: -168.591 where: short stacking energy: -70.457 Base-Backbone interact. energy: -0.103 local terms energy: -77.603640 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -22.980 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: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -95.323343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.323343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.323343 (E_RNA) where: Base-Base interactions energy: -38.458 where: short stacking energy: -33.576 Base-Backbone interact. energy: 2.082 local terms energy: -58.946901 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -79.417863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.417863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.417863 (E_RNA) where: Base-Base interactions energy: -26.165 where: short stacking energy: -19.343 Base-Backbone interact. energy: -0.119 local terms energy: -53.133842 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -87.254991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.254991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.254991 (E_RNA) where: Base-Base interactions energy: -35.836 where: short stacking energy: -35.836 Base-Backbone interact. energy: -0.077 local terms energy: -51.341457 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -274.821457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.821457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.821457 (E_RNA) where: Base-Base interactions energy: -192.636 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.002 local terms energy: -82.183010 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -266.191673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.191673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.191673 (E_RNA) where: Base-Base interactions energy: -189.315 where: short stacking energy: -80.889 Base-Backbone interact. energy: -0.001 local terms energy: -76.875972 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -22.965 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -261.344669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.344669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.344669 (E_RNA) where: Base-Base interactions energy: -183.902 where: short stacking energy: -73.432 Base-Backbone interact. energy: 0.392 local terms energy: -77.834640 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -253.864254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.864254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.864254 (E_RNA) where: Base-Base interactions energy: -187.096 where: short stacking energy: -80.959 Base-Backbone interact. energy: -0.150 local terms energy: -66.618962 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -4.321 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: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -258.360039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.360039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.360039 (E_RNA) where: Base-Base interactions energy: -184.294 where: short stacking energy: -74.596 Base-Backbone interact. energy: -0.329 local terms energy: -73.737144 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -254.342005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.342005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.342005 (E_RNA) where: Base-Base interactions energy: -177.095 where: short stacking energy: -72.905 Base-Backbone interact. energy: -0.280 local terms energy: -76.967141 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -252.602377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.602377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.602377 (E_RNA) where: Base-Base interactions energy: -177.297 where: short stacking energy: -66.996 Base-Backbone interact. energy: -0.002 local terms energy: -75.303320 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -89.043352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.043352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.043352 (E_RNA) where: Base-Base interactions energy: -31.546 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.153 local terms energy: -57.344346 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: 0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -77.237249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.237249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.237249 (E_RNA) where: Base-Base interactions energy: -23.826 where: short stacking energy: -23.301 Base-Backbone interact. energy: -0.492 local terms energy: -52.918756 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -74.055154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.055154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.055154 (E_RNA) where: Base-Base interactions energy: -29.819 where: short stacking energy: -29.317 Base-Backbone interact. energy: 0.053 local terms energy: -44.288649 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -5.077 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -4.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -274.253831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.253831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.253831 (E_RNA) where: Base-Base interactions energy: -185.679 where: short stacking energy: -72.863 Base-Backbone interact. energy: -0.190 local terms energy: -88.384918 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -25.424 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -268.071892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.071892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.071892 (E_RNA) where: Base-Base interactions energy: -188.740 where: short stacking energy: -76.348 Base-Backbone interact. energy: -0.044 local terms energy: -79.287507 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -23.805 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -267.242010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.242010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.242010 (E_RNA) where: Base-Base interactions energy: -190.332 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.001 local terms energy: -76.909442 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -11.516 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -23.846 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -244.664994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.664994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.664994 (E_RNA) where: Base-Base interactions energy: -162.380 where: short stacking energy: -67.204 Base-Backbone interact. energy: -1.059 local terms energy: -81.225287 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -262.676690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.676690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.676690 (E_RNA) where: Base-Base interactions energy: -180.716 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.001 local terms energy: -81.960224 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -249.653581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.653581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.653581 (E_RNA) where: Base-Base interactions energy: -170.893 where: short stacking energy: -63.805 Base-Backbone interact. energy: -0.099 local terms energy: -78.661712 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -246.838578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.838578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.838578 (E_RNA) where: Base-Base interactions energy: -176.434 where: short stacking energy: -63.669 Base-Backbone interact. energy: -0.098 local terms energy: -70.306291 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -2.930 tors. eta vs tors. theta energy: -22.781 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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -86.829534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.829534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.829534 (E_RNA) where: Base-Base interactions energy: -30.594 where: short stacking energy: -30.399 Base-Backbone interact. energy: -0.100 local terms energy: -56.135132 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -81.794983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.794983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.794983 (E_RNA) where: Base-Base interactions energy: -27.245 where: short stacking energy: -27.175 Base-Backbone interact. energy: -0.109 local terms energy: -54.441724 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -81.183651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.183651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.183651 (E_RNA) where: Base-Base interactions energy: -34.731 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.222 local terms energy: -46.230354 where: bonds (distance) C4'-P energy: -9.373 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -271.267119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.267119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.267119 (E_RNA) where: Base-Base interactions energy: -185.211 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.002 local terms energy: -86.054231 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -270.374595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.374595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.374595 (E_RNA) where: Base-Base interactions energy: -189.798 where: short stacking energy: -77.361 Base-Backbone interact. energy: -0.105 local terms energy: -80.471053 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -9.525 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -260.645578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.645578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.645578 (E_RNA) where: Base-Base interactions energy: -181.439 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.000 local terms energy: -79.205972 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -23.498 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -263.069234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.069234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.069234 (E_RNA) where: Base-Base interactions energy: -183.118 where: short stacking energy: -65.799 Base-Backbone interact. energy: -0.145 local terms energy: -79.806011 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -20.186 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: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -254.399874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.399874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.399874 (E_RNA) where: Base-Base interactions energy: -171.353 where: short stacking energy: -70.167 Base-Backbone interact. energy: -0.321 local terms energy: -82.726148 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -10.810 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: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -246.483142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.483142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.483142 (E_RNA) where: Base-Base interactions energy: -178.257 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.001 local terms energy: -68.225408 where: bonds (distance) C4'-P energy: -6.698 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -23.384 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -240.694241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.694241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.694241 (E_RNA) where: Base-Base interactions energy: -174.825 where: short stacking energy: -61.429 Base-Backbone interact. energy: -0.266 local terms energy: -65.603925 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -97.033182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.033182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.033182 (E_RNA) where: Base-Base interactions energy: -51.754 where: short stacking energy: -32.810 Base-Backbone interact. energy: 2.200 local terms energy: -47.478774 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -88.689842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.689842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.689842 (E_RNA) where: Base-Base interactions energy: -29.559 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.200 local terms energy: -58.930867 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -77.597520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.597520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.597520 (E_RNA) where: Base-Base interactions energy: -26.597 where: short stacking energy: -22.820 Base-Backbone interact. energy: -0.326 local terms energy: -50.674575 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -10.281 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: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -268.117384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.117384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.117384 (E_RNA) where: Base-Base interactions energy: -184.555 where: short stacking energy: -76.658 Base-Backbone interact. energy: 0.266 local terms energy: -83.828457 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -12.124 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: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -270.735634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.735634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.735634 (E_RNA) where: Base-Base interactions energy: -189.701 where: short stacking energy: -78.928 Base-Backbone interact. energy: -0.039 local terms energy: -80.996259 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -259.456000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.456000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.456000 (E_RNA) where: Base-Base interactions energy: -182.787 where: short stacking energy: -69.169 Base-Backbone interact. energy: 0.070 local terms energy: -76.738603 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -248.624207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.624207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.624207 (E_RNA) where: Base-Base interactions energy: -173.315 where: short stacking energy: -66.393 Base-Backbone interact. energy: -0.004 local terms energy: -75.304779 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -261.117691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.117691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.117691 (E_RNA) where: Base-Base interactions energy: -179.755 where: short stacking energy: -73.172 Base-Backbone interact. energy: 0.648 local terms energy: -82.010609 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -242.830549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.830549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.830549 (E_RNA) where: Base-Base interactions energy: -177.098 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.113 local terms energy: -65.620024 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -248.334694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.334694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.334694 (E_RNA) where: Base-Base interactions energy: -172.663 where: short stacking energy: -60.883 Base-Backbone interact. energy: -0.114 local terms energy: -75.557348 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -107.362265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.362265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.362265 (E_RNA) where: Base-Base interactions energy: -60.355 where: short stacking energy: -35.647 Base-Backbone interact. energy: -0.990 local terms energy: -46.016538 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -6.911 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -74.555226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.555226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.555226 (E_RNA) where: Base-Base interactions energy: -19.613 where: short stacking energy: -18.667 Base-Backbone interact. energy: -0.235 local terms energy: -54.707062 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -81.140977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.140977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.140977 (E_RNA) where: Base-Base interactions energy: -30.852 where: short stacking energy: -27.812 Base-Backbone interact. energy: -0.232 local terms energy: -50.056749 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -9.633 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -0.266 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: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -271.141251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.141251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.141251 (E_RNA) where: Base-Base interactions energy: -188.589 where: short stacking energy: -77.010 Base-Backbone interact. energy: -0.392 local terms energy: -82.159740 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -261.152572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.152572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.152572 (E_RNA) where: Base-Base interactions energy: -182.922 where: short stacking energy: -68.661 Base-Backbone interact. energy: -0.052 local terms energy: -78.178397 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -260.703788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.703788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.703788 (E_RNA) where: Base-Base interactions energy: -189.391 where: short stacking energy: -75.051 Base-Backbone interact. energy: -0.056 local terms energy: -71.256348 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -259.365323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.365323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.365323 (E_RNA) where: Base-Base interactions energy: -173.523 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.008 local terms energy: -85.833952 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -256.900298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.900298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.900298 (E_RNA) where: Base-Base interactions energy: -174.708 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.100 local terms energy: -82.092103 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -256.638483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.638483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.638483 (E_RNA) where: Base-Base interactions energy: -173.770 where: short stacking energy: -64.944 Base-Backbone interact. energy: -0.001 local terms energy: -82.868121 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -245.270763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.270763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.270763 (E_RNA) where: Base-Base interactions energy: -168.408 where: short stacking energy: -65.283 Base-Backbone interact. energy: -0.054 local terms energy: -76.808970 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -10.703 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -97.169782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.169782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.169782 (E_RNA) where: Base-Base interactions energy: -38.405 where: short stacking energy: -38.405 Base-Backbone interact. energy: 1.595 local terms energy: -60.359874 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -9.823 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -94.722264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.722264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.722264 (E_RNA) where: Base-Base interactions energy: -48.683 where: short stacking energy: -31.107 Base-Backbone interact. energy: -0.170 local terms energy: -45.868971 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: 1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -75.245515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.245515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.245515 (E_RNA) where: Base-Base interactions energy: -31.484 where: short stacking energy: -31.484 Base-Backbone interact. energy: -0.142 local terms energy: -43.619502 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -7.100 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -271.493614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.493614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.493614 (E_RNA) where: Base-Base interactions energy: -186.037 where: short stacking energy: -75.078 Base-Backbone interact. energy: -0.239 local terms energy: -85.217528 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -21.495 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: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -266.851051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.851051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.851051 (E_RNA) where: Base-Base interactions energy: -185.714 where: short stacking energy: -76.528 Base-Backbone interact. energy: -0.013 local terms energy: -81.123487 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -266.221316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.221316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.221316 (E_RNA) where: Base-Base interactions energy: -190.227 where: short stacking energy: -75.291 Base-Backbone interact. energy: -0.305 local terms energy: -75.689613 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -255.208872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.208872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.208872 (E_RNA) where: Base-Base interactions energy: -176.477 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.034 local terms energy: -78.698599 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -260.880464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.880464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.880464 (E_RNA) where: Base-Base interactions energy: -179.853 where: short stacking energy: -74.817 Base-Backbone interact. energy: -0.072 local terms energy: -80.955925 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -9.013 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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -243.582197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.582197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.582197 (E_RNA) where: Base-Base interactions energy: -169.651 where: short stacking energy: -69.485 Base-Backbone interact. energy: 0.339 local terms energy: -74.270080 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -10.014 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -240.158373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.158373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.158373 (E_RNA) where: Base-Base interactions energy: -172.040 where: short stacking energy: -69.955 Base-Backbone interact. energy: -0.126 local terms energy: -67.992535 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -9.249 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -92.548471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.548471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.548471 (E_RNA) where: Base-Base interactions energy: -31.263 where: short stacking energy: -30.890 Base-Backbone interact. energy: -0.139 local terms energy: -61.145946 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -82.392610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.392610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.392610 (E_RNA) where: Base-Base interactions energy: -26.984 where: short stacking energy: -27.471 Base-Backbone interact. energy: -0.465 local terms energy: -54.943337 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -10.766 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -78.714691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.714691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.714691 (E_RNA) where: Base-Base interactions energy: -31.315 where: short stacking energy: -26.431 Base-Backbone interact. energy: 1.013 local terms energy: -48.412273 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -271.678583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.678583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.678583 (E_RNA) where: Base-Base interactions energy: -188.332 where: short stacking energy: -75.417 Base-Backbone interact. energy: -0.017 local terms energy: -83.329026 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -267.860827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.860827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.860827 (E_RNA) where: Base-Base interactions energy: -186.184 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.007 local terms energy: -81.669494 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -20.624 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -268.995511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.995511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.995511 (E_RNA) where: Base-Base interactions energy: -189.031 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.413 local terms energy: -79.552177 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -22.895 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: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -255.516200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.516200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.516200 (E_RNA) where: Base-Base interactions energy: -177.963 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.033 local terms energy: -77.520174 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -261.800293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.800293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.800293 (E_RNA) where: Base-Base interactions energy: -187.783 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.054 local terms energy: -73.962880 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -246.944655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.944655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.944655 (E_RNA) where: Base-Base interactions energy: -171.983 where: short stacking energy: -69.540 Base-Backbone interact. energy: -0.001 local terms energy: -74.960643 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -246.425262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.425262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.425262 (E_RNA) where: Base-Base interactions energy: -172.496 where: short stacking energy: -65.701 Base-Backbone interact. energy: -0.470 local terms energy: -73.459662 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -86.862979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.862979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.862979 (E_RNA) where: Base-Base interactions energy: -30.515 where: short stacking energy: -28.880 Base-Backbone interact. energy: -0.187 local terms energy: -56.160664 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -11.794 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: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -83.897739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.897739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.897739 (E_RNA) where: Base-Base interactions energy: -29.209 where: short stacking energy: -29.209 Base-Backbone interact. energy: -0.161 local terms energy: -54.527766 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -6.599 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: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -74.455169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.455169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.455169 (E_RNA) where: Base-Base interactions energy: -25.665 where: short stacking energy: -25.665 Base-Backbone interact. energy: -0.122 local terms energy: -48.667943 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -271.430096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.430096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.430096 (E_RNA) where: Base-Base interactions energy: -184.968 where: short stacking energy: -76.287 Base-Backbone interact. energy: -0.031 local terms energy: -86.430948 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -13.383 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -266.650532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.650532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.650532 (E_RNA) where: Base-Base interactions energy: -178.950 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.001 local terms energy: -87.700355 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -270.172830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.172830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.172830 (E_RNA) where: Base-Base interactions energy: -186.315 where: short stacking energy: -69.659 Base-Backbone interact. energy: 0.438 local terms energy: -84.295557 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -248.305980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.305980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.305980 (E_RNA) where: Base-Base interactions energy: -171.854 where: short stacking energy: -65.159 Base-Backbone interact. energy: -0.274 local terms energy: -76.177310 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -252.950013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.950013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.950013 (E_RNA) where: Base-Base interactions energy: -176.467 where: short stacking energy: -71.219 Base-Backbone interact. energy: -0.292 local terms energy: -76.190597 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -241.765043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.765043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.765043 (E_RNA) where: Base-Base interactions energy: -174.828 where: short stacking energy: -65.673 Base-Backbone interact. energy: -0.368 local terms energy: -66.569844 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -243.820445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.820445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.820445 (E_RNA) where: Base-Base interactions energy: -169.690 where: short stacking energy: -64.707 Base-Backbone interact. energy: -0.026 local terms energy: -74.104151 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -10.064 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -87.139720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.139720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.139720 (E_RNA) where: Base-Base interactions energy: -42.678 where: short stacking energy: -31.378 Base-Backbone interact. energy: -0.138 local terms energy: -44.323336 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -0.491 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -84.440894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.440894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.440894 (E_RNA) where: Base-Base interactions energy: -30.632 where: short stacking energy: -27.869 Base-Backbone interact. energy: -0.107 local terms energy: -53.702125 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -77.658263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.658263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.658263 (E_RNA) where: Base-Base interactions energy: -26.281 where: short stacking energy: -19.559 Base-Backbone interact. energy: 0.690 local terms energy: -52.067331 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -4.775 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: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -269.902684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.902684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.902684 (E_RNA) where: Base-Base interactions energy: -186.882 where: short stacking energy: -75.084 Base-Backbone interact. energy: -0.002 local terms energy: -83.018416 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -262.203374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.203374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.203374 (E_RNA) where: Base-Base interactions energy: -181.016 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.041 local terms energy: -81.146691 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -261.805785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.805785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.805785 (E_RNA) where: Base-Base interactions energy: -179.478 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.000 local terms energy: -82.327171 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -21.435 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -271.574782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.574782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.574782 (E_RNA) where: Base-Base interactions energy: -188.435 where: short stacking energy: -75.023 Base-Backbone interact. energy: -0.002 local terms energy: -83.137820 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -252.911073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.911073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.911073 (E_RNA) where: Base-Base interactions energy: -177.895 where: short stacking energy: -70.500 Base-Backbone interact. energy: -0.316 local terms energy: -74.699407 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -20.564 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -248.757774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.757774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.757774 (E_RNA) where: Base-Base interactions energy: -175.959 where: short stacking energy: -61.581 Base-Backbone interact. energy: -0.018 local terms energy: -72.780924 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -22.374 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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -221.878794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.878794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.878794 (E_RNA) where: Base-Base interactions energy: -150.368 where: short stacking energy: -56.313 Base-Backbone interact. energy: -0.175 local terms energy: -71.335703 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -78.787645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.787645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.787645 (E_RNA) where: Base-Base interactions energy: -31.478 where: short stacking energy: -31.478 Base-Backbone interact. energy: 0.565 local terms energy: -47.874709 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -1.284 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -84.162564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.162564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.162564 (E_RNA) where: Base-Base interactions energy: -35.349 where: short stacking energy: -26.459 Base-Backbone interact. energy: -1.045 local terms energy: -47.768750 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -0.736 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -77.551480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.551480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.551480 (E_RNA) where: Base-Base interactions energy: -37.544 where: short stacking energy: -26.118 Base-Backbone interact. energy: -0.182 local terms energy: -39.825352 where: bonds (distance) C4'-P energy: -5.262 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -9.150 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -269.139054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.139054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.139054 (E_RNA) where: Base-Base interactions energy: -182.240 where: short stacking energy: -70.846 Base-Backbone interact. energy: -0.001 local terms energy: -86.898635 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -23.934 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: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -267.594209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.594209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.594209 (E_RNA) where: Base-Base interactions energy: -187.753 where: short stacking energy: -70.779 Base-Backbone interact. energy: -0.134 local terms energy: -79.708159 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -19.195 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -260.999592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.999592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.999592 (E_RNA) where: Base-Base interactions energy: -184.157 where: short stacking energy: -68.851 Base-Backbone interact. energy: -0.002 local terms energy: -76.839723 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -13.289 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -255.498477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.498477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.498477 (E_RNA) where: Base-Base interactions energy: -179.730 where: short stacking energy: -72.249 Base-Backbone interact. energy: -0.020 local terms energy: -75.749161 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -257.189113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.189113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.189113 (E_RNA) where: Base-Base interactions energy: -177.014 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.013 local terms energy: -80.161892 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -10.967 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: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -253.140648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.140648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.140648 (E_RNA) where: Base-Base interactions energy: -176.115 where: short stacking energy: -66.209 Base-Backbone interact. energy: 1.520 local terms energy: -78.546505 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -226.223548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.223548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.223548 (E_RNA) where: Base-Base interactions energy: -154.041 where: short stacking energy: -59.703 Base-Backbone interact. energy: -0.086 local terms energy: -72.097380 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -87.777707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.777707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.777707 (E_RNA) where: Base-Base interactions energy: -36.883 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.100 local terms energy: -50.794091 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -10.417 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -78.452171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.452171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.452171 (E_RNA) where: Base-Base interactions energy: -29.143 where: short stacking energy: -25.310 Base-Backbone interact. energy: -0.065 local terms energy: -49.244459 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -77.641887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.641887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.641887 (E_RNA) where: Base-Base interactions energy: -27.798 where: short stacking energy: -21.444 Base-Backbone interact. energy: 0.041 local terms energy: -49.884821 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -264.958720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.958720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.958720 (E_RNA) where: Base-Base interactions energy: -184.070 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.018 local terms energy: -80.870417 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -10.124 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: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -263.076646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.076646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.076646 (E_RNA) where: Base-Base interactions energy: -191.508 where: short stacking energy: -73.039 Base-Backbone interact. energy: -0.082 local terms energy: -71.486932 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -267.413150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.413150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.413150 (E_RNA) where: Base-Base interactions energy: -184.208 where: short stacking energy: -74.578 Base-Backbone interact. energy: -0.087 local terms energy: -83.117661 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -24.449 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: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -243.843866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.843866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.843866 (E_RNA) where: Base-Base interactions energy: -168.411 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.000 local terms energy: -75.432162 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -20.797 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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -258.824671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.824671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.824671 (E_RNA) where: Base-Base interactions energy: -181.366 where: short stacking energy: -66.480 Base-Backbone interact. energy: -0.000 local terms energy: -77.458552 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -9.792 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: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -249.708062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.708062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.708062 (E_RNA) where: Base-Base interactions energy: -174.868 where: short stacking energy: -65.979 Base-Backbone interact. energy: -0.089 local terms energy: -74.751454 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -250.614963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.614963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.614963 (E_RNA) where: Base-Base interactions energy: -171.987 where: short stacking energy: -67.774 Base-Backbone interact. energy: 2.558 local terms energy: -81.186226 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -83.645130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.645130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.645130 (E_RNA) where: Base-Base interactions energy: -36.057 where: short stacking energy: -13.069 Base-Backbone interact. energy: 0.424 local terms energy: -48.012856 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: 4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -80.932242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.932242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.932242 (E_RNA) where: Base-Base interactions energy: -34.532 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.155 local terms energy: -46.245485 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -90.703396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.703396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.703396 (E_RNA) where: Base-Base interactions energy: -30.191 where: short stacking energy: -24.868 Base-Backbone interact. energy: -0.815 local terms energy: -59.697215 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -270.537787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.537787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.537787 (E_RNA) where: Base-Base interactions energy: -190.945 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.012 local terms energy: -79.580747 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -266.782103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.782103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.782103 (E_RNA) where: Base-Base interactions energy: -185.050 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.001 local terms energy: -81.730934 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -261.727241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.727241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.727241 (E_RNA) where: Base-Base interactions energy: -186.214 where: short stacking energy: -68.097 Base-Backbone interact. energy: -0.568 local terms energy: -74.945360 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -253.966382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.966382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.966382 (E_RNA) where: Base-Base interactions energy: -180.527 where: short stacking energy: -69.044 Base-Backbone interact. energy: -0.004 local terms energy: -73.436055 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -20.770 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -258.097744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.097744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.097744 (E_RNA) where: Base-Base interactions energy: -177.178 where: short stacking energy: -67.061 Base-Backbone interact. energy: -0.516 local terms energy: -80.403848 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -256.691727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.691727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.691727 (E_RNA) where: Base-Base interactions energy: -181.141 where: short stacking energy: -68.499 Base-Backbone interact. energy: -0.010 local terms energy: -75.541053 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -22.421 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: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -231.401803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.401803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.401803 (E_RNA) where: Base-Base interactions energy: -155.302 where: short stacking energy: -56.705 Base-Backbone interact. energy: -0.972 local terms energy: -75.127703 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -89.386207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.386207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.386207 (E_RNA) where: Base-Base interactions energy: -31.904 where: short stacking energy: -26.322 Base-Backbone interact. energy: -0.337 local terms energy: -57.145138 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -92.455784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.455784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.455784 (E_RNA) where: Base-Base interactions energy: -27.805 where: short stacking energy: -27.805 Base-Backbone interact. energy: -0.101 local terms energy: -64.549583 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -85.020720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.020720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.020720 (E_RNA) where: Base-Base interactions energy: -30.030 where: short stacking energy: -30.030 Base-Backbone interact. energy: 0.500 local terms energy: -55.490668 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -5.703 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -273.290891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.290891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.290891 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.043 local terms energy: -76.047244 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -258.082143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.082143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.082143 (E_RNA) where: Base-Base interactions energy: -180.674 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.002 local terms energy: -77.406184 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -265.577131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.577131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.577131 (E_RNA) where: Base-Base interactions energy: -185.260 where: short stacking energy: -74.419 Base-Backbone interact. energy: -0.015 local terms energy: -80.302115 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -255.759861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.759861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.759861 (E_RNA) where: Base-Base interactions energy: -177.650 where: short stacking energy: -71.839 Base-Backbone interact. energy: -0.031 local terms energy: -78.079351 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -258.708615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.708615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.708615 (E_RNA) where: Base-Base interactions energy: -176.209 where: short stacking energy: -64.975 Base-Backbone interact. energy: -0.049 local terms energy: -82.450619 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -250.415182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.415182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.415182 (E_RNA) where: Base-Base interactions energy: -169.908 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.022 local terms energy: -80.485017 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -20.189 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: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -240.140829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.140829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.140829 (E_RNA) where: Base-Base interactions energy: -172.103 where: short stacking energy: -61.858 Base-Backbone interact. energy: -0.124 local terms energy: -67.913832 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -101.521434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.521434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.521434 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -38.581 Base-Backbone interact. energy: -0.103 local terms energy: -62.746972 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -11.496 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -81.375841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.375841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.375841 (E_RNA) where: Base-Base interactions energy: -25.245 where: short stacking energy: -21.945 Base-Backbone interact. energy: -0.090 local terms energy: -56.041419 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -4.534 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -86.414202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.414202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.414202 (E_RNA) where: Base-Base interactions energy: -37.141 where: short stacking energy: -14.614 Base-Backbone interact. energy: -0.296 local terms energy: -48.977554 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -279.485640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.485640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.485640 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -79.320 Base-Backbone interact. energy: -0.001 local terms energy: -84.371158 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -262.756271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.756271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.756271 (E_RNA) where: Base-Base interactions energy: -176.330 where: short stacking energy: -65.998 Base-Backbone interact. energy: -0.046 local terms energy: -86.380112 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -20.547 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -255.185070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.185070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.185070 (E_RNA) where: Base-Base interactions energy: -176.086 where: short stacking energy: -70.945 Base-Backbone interact. energy: -0.002 local terms energy: -79.096476 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -257.801253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.801253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.801253 (E_RNA) where: Base-Base interactions energy: -178.342 where: short stacking energy: -69.288 Base-Backbone interact. energy: -0.002 local terms energy: -79.457857 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -255.314489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.314489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.314489 (E_RNA) where: Base-Base interactions energy: -178.394 where: short stacking energy: -69.886 Base-Backbone interact. energy: -0.002 local terms energy: -76.918662 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -22.258 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -253.746704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.746704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.746704 (E_RNA) where: Base-Base interactions energy: -177.750 where: short stacking energy: -68.953 Base-Backbone interact. energy: 0.363 local terms energy: -76.360586 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -247.641136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.641136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.641136 (E_RNA) where: Base-Base interactions energy: -164.012 where: short stacking energy: -65.976 Base-Backbone interact. energy: -0.019 local terms energy: -83.610367 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -85.451402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.451402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.451402 (E_RNA) where: Base-Base interactions energy: -33.349 where: short stacking energy: -17.719 Base-Backbone interact. energy: -0.732 local terms energy: -51.370453 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -1.205 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -83.633385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.633385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.633385 (E_RNA) where: Base-Base interactions energy: -30.756 where: short stacking energy: -20.224 Base-Backbone interact. energy: -0.109 local terms energy: -52.768141 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -76.480630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.480630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.480630 (E_RNA) where: Base-Base interactions energy: -36.124 where: short stacking energy: -30.163 Base-Backbone interact. energy: -0.037 local terms energy: -40.320205 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -265.461247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.461247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.461247 (E_RNA) where: Base-Base interactions energy: -192.280 where: short stacking energy: -71.260 Base-Backbone interact. energy: -0.090 local terms energy: -73.092072 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -258.642767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.642767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642767 (E_RNA) where: Base-Base interactions energy: -177.965 where: short stacking energy: -75.591 Base-Backbone interact. energy: -0.010 local terms energy: -80.667850 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -21.086 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: 145 Temperature: 1.000000 Total energy: -265.556013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.556013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.556013 (E_RNA) where: Base-Base interactions energy: -182.580 where: short stacking energy: -74.278 Base-Backbone interact. energy: -0.225 local terms energy: -82.750668 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -256.699532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.699532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.699532 (E_RNA) where: Base-Base interactions energy: -181.518 where: short stacking energy: -69.359 Base-Backbone interact. energy: 0.570 local terms energy: -75.751558 where: bonds (distance) C4'-P energy: -9.713 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -261.727818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.727818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.727818 (E_RNA) where: Base-Base interactions energy: -183.647 where: short stacking energy: -74.281 Base-Backbone interact. energy: -0.423 local terms energy: -77.657269 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -236.308800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.308800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.308800 (E_RNA) where: Base-Base interactions energy: -166.793 where: short stacking energy: -59.775 Base-Backbone interact. energy: -0.011 local terms energy: -69.505623 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -16.197 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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -225.516052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.516052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.516052 (E_RNA) where: Base-Base interactions energy: -156.435 where: short stacking energy: -57.562 Base-Backbone interact. energy: 0.076 local terms energy: -69.156598 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -86.126904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.126904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.126904 (E_RNA) where: Base-Base interactions energy: -29.161 where: short stacking energy: -28.604 Base-Backbone interact. energy: 2.311 local terms energy: -59.276122 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -8.961 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -88.840074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.840074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.840074 (E_RNA) where: Base-Base interactions energy: -35.728 where: short stacking energy: -35.728 Base-Backbone interact. energy: -0.182 local terms energy: -52.930416 where: bonds (distance) C4'-P energy: -6.623 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -5.432 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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -83.278902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.278902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.278902 (E_RNA) where: Base-Base interactions energy: -25.287 where: short stacking energy: -23.974 Base-Backbone interact. energy: -0.205 local terms energy: -57.786448 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -271.474777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.474777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.474777 (E_RNA) where: Base-Base interactions energy: -190.261 where: short stacking energy: -77.567 Base-Backbone interact. energy: 0.194 local terms energy: -81.407972 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -266.855242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.855242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.855242 (E_RNA) where: Base-Base interactions energy: -178.655 where: short stacking energy: -74.655 Base-Backbone interact. energy: -0.002 local terms energy: -88.197808 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -14.061 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: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -261.635456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.635456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.635456 (E_RNA) where: Base-Base interactions energy: -178.976 where: short stacking energy: -67.493 Base-Backbone interact. energy: -0.157 local terms energy: -82.502773 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -258.941037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.941037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.941037 (E_RNA) where: Base-Base interactions energy: -179.570 where: short stacking energy: -69.962 Base-Backbone interact. energy: -0.102 local terms energy: -79.269106 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -21.659 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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -249.326430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.326430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.326430 (E_RNA) where: Base-Base interactions energy: -172.879 where: short stacking energy: -65.608 Base-Backbone interact. energy: -0.042 local terms energy: -76.405142 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -253.582917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.582917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.582917 (E_RNA) where: Base-Base interactions energy: -173.584 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.002 local terms energy: -79.996780 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -247.236011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.236011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.236011 (E_RNA) where: Base-Base interactions energy: -177.450 where: short stacking energy: -75.113 Base-Backbone interact. energy: -0.241 local terms energy: -69.545069 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -102.367103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.367103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.367103 (E_RNA) where: Base-Base interactions energy: -48.202 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.106 local terms energy: -54.058597 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -76.794388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.794388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.794388 (E_RNA) where: Base-Base interactions energy: -30.317 where: short stacking energy: -23.787 Base-Backbone interact. energy: -0.096 local terms energy: -46.381340 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -6.776 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -69.203568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.203568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.203568 (E_RNA) where: Base-Base interactions energy: -16.708 where: short stacking energy: -16.708 Base-Backbone interact. energy: -0.459 local terms energy: -52.036785 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -276.820168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.820168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.820168 (E_RNA) where: Base-Base interactions energy: -187.232 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.067 local terms energy: -89.520795 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -265.603926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.603926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.603926 (E_RNA) where: Base-Base interactions energy: -183.977 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.001 local terms energy: -81.625877 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -263.767123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.767123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.767123 (E_RNA) where: Base-Base interactions energy: -184.305 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.416 local terms energy: -79.045676 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -267.603351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.603351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.603351 (E_RNA) where: Base-Base interactions energy: -180.552 where: short stacking energy: -71.496 Base-Backbone interact. energy: -0.002 local terms energy: -87.048695 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -254.871004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.871004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.871004 (E_RNA) where: Base-Base interactions energy: -179.118 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.001 local terms energy: -75.751500 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -20.309 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -248.279004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.279004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.279004 (E_RNA) where: Base-Base interactions energy: -178.850 where: short stacking energy: -67.405 Base-Backbone interact. energy: -0.049 local terms energy: -69.379725 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -226.515683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.515683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.515683 (E_RNA) where: Base-Base interactions energy: -160.877 where: short stacking energy: -62.279 Base-Backbone interact. energy: -0.016 local terms energy: -65.622670 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -82.551919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.551919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.551919 (E_RNA) where: Base-Base interactions energy: -27.998 where: short stacking energy: -27.998 Base-Backbone interact. energy: -0.328 local terms energy: -54.225248 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -83.969779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.969779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.969779 (E_RNA) where: Base-Base interactions energy: -27.838 where: short stacking energy: -24.551 Base-Backbone interact. energy: -0.175 local terms energy: -55.956064 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -7.639 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -78.667275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.667275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.667275 (E_RNA) where: Base-Base interactions energy: -27.246 where: short stacking energy: -14.189 Base-Backbone interact. energy: -2.588 local terms energy: -48.832645 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -9.195 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -267.769842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.769842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.769842 (E_RNA) where: Base-Base interactions energy: -188.878 where: short stacking energy: -72.663 Base-Backbone interact. energy: -0.154 local terms energy: -78.738038 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -20.541 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -263.604654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.604654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.604654 (E_RNA) where: Base-Base interactions energy: -177.878 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.122 local terms energy: -85.603980 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -268.636844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.636844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.636844 (E_RNA) where: Base-Base interactions energy: -191.848 where: short stacking energy: -76.043 Base-Backbone interact. energy: 0.122 local terms energy: -76.911662 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -252.469020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.469020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.469020 (E_RNA) where: Base-Base interactions energy: -177.266 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.002 local terms energy: -75.200991 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -257.134813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.134813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.134813 (E_RNA) where: Base-Base interactions energy: -181.015 where: short stacking energy: -71.474 Base-Backbone interact. energy: -0.014 local terms energy: -76.105703 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -9.247 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -243.698393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.698393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.698393 (E_RNA) where: Base-Base interactions energy: -176.018 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.075 local terms energy: -67.605426 where: bonds (distance) C4'-P energy: -6.857 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -224.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.632056 (E_RNA) where: Base-Base interactions energy: -149.595 where: short stacking energy: -58.338 Base-Backbone interact. energy: -0.055 local terms energy: -74.981870 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -77.615947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.615947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.615947 (E_RNA) where: Base-Base interactions energy: -29.450 where: short stacking energy: -26.341 Base-Backbone interact. energy: -0.260 local terms energy: -47.906015 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -9.642 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -145.069076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.069076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.069076 (E_RNA) where: Base-Base interactions energy: -94.847 where: short stacking energy: -36.691 Base-Backbone interact. energy: -1.054 local terms energy: -49.167913 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -87.320748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.320748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.320748 (E_RNA) where: Base-Base interactions energy: -31.164 where: short stacking energy: -21.644 Base-Backbone interact. energy: -0.032 local terms energy: -56.124526 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: 3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -277.269801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.269801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269801 (E_RNA) where: Base-Base interactions energy: -194.835 where: short stacking energy: -77.004 Base-Backbone interact. energy: -0.068 local terms energy: -82.366686 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -259.239834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.239834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.239834 (E_RNA) where: Base-Base interactions energy: -181.335 where: short stacking energy: -67.977 Base-Backbone interact. energy: -0.023 local terms energy: -77.882350 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -255.903248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.903248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.903248 (E_RNA) where: Base-Base interactions energy: -177.156 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.097 local terms energy: -78.650709 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -21.407 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: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -259.871708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.871708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.871708 (E_RNA) where: Base-Base interactions energy: -174.105 where: short stacking energy: -68.640 Base-Backbone interact. energy: 0.109 local terms energy: -85.875694 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -256.806536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.806536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.806536 (E_RNA) where: Base-Base interactions energy: -176.737 where: short stacking energy: -68.749 Base-Backbone interact. energy: -0.301 local terms energy: -79.768594 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -232.946972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.946972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.946972 (E_RNA) where: Base-Base interactions energy: -158.811 where: short stacking energy: -67.278 Base-Backbone interact. energy: -0.097 local terms energy: -74.038377 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -18.009 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: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -232.902310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.902310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.902310 (E_RNA) where: Base-Base interactions energy: -168.728 where: short stacking energy: -67.040 Base-Backbone interact. energy: -0.001 local terms energy: -64.172685 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -129.969464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.969464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.969464 (E_RNA) where: Base-Base interactions energy: -81.280 where: short stacking energy: -28.471 Base-Backbone interact. energy: -0.904 local terms energy: -47.785574 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -9.700 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: 1.223 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -85.490750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.490750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.490750 (E_RNA) where: Base-Base interactions energy: -31.529 where: short stacking energy: -24.649 Base-Backbone interact. energy: -0.480 local terms energy: -53.482082 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -71.760796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.760796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.760796 (E_RNA) where: Base-Base interactions energy: -27.433 where: short stacking energy: -21.003 Base-Backbone interact. energy: -0.301 local terms energy: -44.026595 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -272.726922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.726922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.726922 (E_RNA) where: Base-Base interactions energy: -192.130 where: short stacking energy: -76.238 Base-Backbone interact. energy: -0.004 local terms energy: -80.593307 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -269.684981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.684981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.684981 (E_RNA) where: Base-Base interactions energy: -190.935 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.070 local terms energy: -78.679958 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -265.692828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.692828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.692828 (E_RNA) where: Base-Base interactions energy: -184.333 where: short stacking energy: -75.937 Base-Backbone interact. energy: 0.224 local terms energy: -81.583737 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -22.302 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: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -253.855914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.855914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.855914 (E_RNA) where: Base-Base interactions energy: -175.668 where: short stacking energy: -67.215 Base-Backbone interact. energy: 0.070 local terms energy: -78.258053 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -11.478 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -251.148732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.148732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.148732 (E_RNA) where: Base-Base interactions energy: -173.262 where: short stacking energy: -71.644 Base-Backbone interact. energy: -0.225 local terms energy: -77.662027 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -20.479 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -233.691850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.691850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.691850 (E_RNA) where: Base-Base interactions energy: -161.320 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.419 local terms energy: -71.952772 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -241.293459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.293459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.293459 (E_RNA) where: Base-Base interactions energy: -171.097 where: short stacking energy: -65.310 Base-Backbone interact. energy: -0.160 local terms energy: -70.036569 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -13.952 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: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -154.015025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.015025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.015025 (E_RNA) where: Base-Base interactions energy: -88.804 where: short stacking energy: -35.054 Base-Backbone interact. energy: -0.926 local terms energy: -64.284631 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -7.473 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -79.786586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.786586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.786586 (E_RNA) where: Base-Base interactions energy: -26.496 where: short stacking energy: -25.606 Base-Backbone interact. energy: -0.031 local terms energy: -53.258885 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -78.415793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.415793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.415793 (E_RNA) where: Base-Base interactions energy: -33.217 where: short stacking energy: -20.262 Base-Backbone interact. energy: -0.217 local terms energy: -44.982372 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: 5.284 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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -273.188385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.188385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.188385 (E_RNA) where: Base-Base interactions energy: -188.034 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.004 local terms energy: -85.150000 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -265.832506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.832506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.832506 (E_RNA) where: Base-Base interactions energy: -183.640 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.093 local terms energy: -82.099981 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -261.419071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.419071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.419071 (E_RNA) where: Base-Base interactions energy: -175.393 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.004 local terms energy: -86.021607 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -257.880017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.880017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.880017 (E_RNA) where: Base-Base interactions energy: -176.924 where: short stacking energy: -66.375 Base-Backbone interact. energy: -0.002 local terms energy: -80.954364 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -249.215927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.215927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.215927 (E_RNA) where: Base-Base interactions energy: -177.246 where: short stacking energy: -69.077 Base-Backbone interact. energy: -0.053 local terms energy: -71.917383 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -17.343 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -241.052177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.052177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.052177 (E_RNA) where: Base-Base interactions energy: -164.606 where: short stacking energy: -61.645 Base-Backbone interact. energy: -0.032 local terms energy: -76.414588 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -253.101334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.101334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.101334 (E_RNA) where: Base-Base interactions energy: -169.081 where: short stacking energy: -63.552 Base-Backbone interact. energy: -0.042 local terms energy: -83.978174 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -149.015435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.015435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.015435 (E_RNA) where: Base-Base interactions energy: -95.185 where: short stacking energy: -36.589 Base-Backbone interact. energy: -0.930 local terms energy: -52.900598 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -79.642237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.642237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.642237 (E_RNA) where: Base-Base interactions energy: -29.607 where: short stacking energy: -29.607 Base-Backbone interact. energy: -0.096 local terms energy: -49.939569 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -84.599274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.599274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.599274 (E_RNA) where: Base-Base interactions energy: -43.079 where: short stacking energy: -35.850 Base-Backbone interact. energy: -0.032 local terms energy: -41.488245 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: 5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -274.544007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.544007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.544007 (E_RNA) where: Base-Base interactions energy: -191.508 where: short stacking energy: -79.798 Base-Backbone interact. energy: -0.002 local terms energy: -83.034744 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -263.766581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.766581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.766581 (E_RNA) where: Base-Base interactions energy: -177.245 where: short stacking energy: -72.062 Base-Backbone interact. energy: -0.167 local terms energy: -86.354870 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -270.262235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.262235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.262235 (E_RNA) where: Base-Base interactions energy: -188.821 where: short stacking energy: -71.541 Base-Backbone interact. energy: -0.159 local terms energy: -81.281664 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -258.694359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.694359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.694359 (E_RNA) where: Base-Base interactions energy: -185.269 where: short stacking energy: -69.356 Base-Backbone interact. energy: -0.525 local terms energy: -72.900738 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -9.028 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -253.798727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.798727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.798727 (E_RNA) where: Base-Base interactions energy: -174.808 where: short stacking energy: -72.097 Base-Backbone interact. energy: -0.040 local terms energy: -78.951323 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -237.179529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.179529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.179529 (E_RNA) where: Base-Base interactions energy: -158.409 where: short stacking energy: -58.034 Base-Backbone interact. energy: -0.020 local terms energy: -78.750087 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -247.113039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.113039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.113039 (E_RNA) where: Base-Base interactions energy: -173.787 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.077 local terms energy: -73.248716 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -167.982131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.982131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.982131 (E_RNA) where: Base-Base interactions energy: -120.333 where: short stacking energy: -45.168 Base-Backbone interact. energy: -0.258 local terms energy: -47.390709 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -8.185 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: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -85.637760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.637760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.637760 (E_RNA) where: Base-Base interactions energy: -33.925 where: short stacking energy: -33.903 Base-Backbone interact. energy: -0.106 local terms energy: -51.607594 where: bonds (distance) C4'-P energy: -4.671 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -89.032692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.032692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.032692 (E_RNA) where: Base-Base interactions energy: -45.202 where: short stacking energy: -33.106 Base-Backbone interact. energy: 1.843 local terms energy: -45.673004 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -273.049715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.049715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.049715 (E_RNA) where: Base-Base interactions energy: -188.186 where: short stacking energy: -73.730 Base-Backbone interact. energy: -0.001 local terms energy: -84.862754 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -270.379846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.379846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.379846 (E_RNA) where: Base-Base interactions energy: -186.208 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.001 local terms energy: -84.170639 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -261.470778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.470778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.470778 (E_RNA) where: Base-Base interactions energy: -179.366 where: short stacking energy: -68.750 Base-Backbone interact. energy: -0.073 local terms energy: -82.031304 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -256.926274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.926274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.926274 (E_RNA) where: Base-Base interactions energy: -181.145 where: short stacking energy: -68.561 Base-Backbone interact. energy: -0.001 local terms energy: -75.780840 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -20.033 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -246.739959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.739959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.739959 (E_RNA) where: Base-Base interactions energy: -164.662 where: short stacking energy: -63.405 Base-Backbone interact. energy: -0.001 local terms energy: -82.077420 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -21.533 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: 153 Temperature: 1.150000 Total energy: -249.436443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.436443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.436443 (E_RNA) where: Base-Base interactions energy: -176.997 where: short stacking energy: -68.118 Base-Backbone interact. energy: 1.255 local terms energy: -73.694766 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -249.065762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.065762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.065762 (E_RNA) where: Base-Base interactions energy: -178.924 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.243 local terms energy: -69.898561 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -7.611 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -20.922 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -189.486407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.486407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.486407 (E_RNA) where: Base-Base interactions energy: -135.503 where: short stacking energy: -53.188 Base-Backbone interact. energy: 0.524 local terms energy: -54.507850 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -2.709 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -84.739557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.739557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.739557 (E_RNA) where: Base-Base interactions energy: -33.909 where: short stacking energy: -33.070 Base-Backbone interact. energy: -0.090 local terms energy: -50.740105 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -4.756 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -83.562223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.562223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.562223 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -29.169 Base-Backbone interact. energy: -0.128 local terms energy: -41.674485 where: bonds (distance) C4'-P energy: -8.506 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -5.320 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -264.836748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.836748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.836748 (E_RNA) where: Base-Base interactions energy: -180.203 where: short stacking energy: -71.003 Base-Backbone interact. energy: -0.001 local terms energy: -84.632994 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -264.273988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.273988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.273988 (E_RNA) where: Base-Base interactions energy: -181.774 where: short stacking energy: -68.785 Base-Backbone interact. energy: -0.122 local terms energy: -82.377324 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -24.362 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -258.080113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.080113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.080113 (E_RNA) where: Base-Base interactions energy: -173.786 where: short stacking energy: -65.238 Base-Backbone interact. energy: -0.011 local terms energy: -84.283391 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -21.363 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: 154 Temperature: 1.050000 Total energy: -259.528493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.528493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.528493 (E_RNA) where: Base-Base interactions energy: -181.344 where: short stacking energy: -72.231 Base-Backbone interact. energy: -0.010 local terms energy: -78.174351 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -255.985650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.985650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.985650 (E_RNA) where: Base-Base interactions energy: -171.244 where: short stacking energy: -68.101 Base-Backbone interact. energy: -0.086 local terms energy: -84.655345 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -253.970969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.970969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.970969 (E_RNA) where: Base-Base interactions energy: -181.079 where: short stacking energy: -69.622 Base-Backbone interact. energy: -0.046 local terms energy: -72.845089 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -182.143790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.143790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.143790 (E_RNA) where: Base-Base interactions energy: -120.690 where: short stacking energy: -56.229 Base-Backbone interact. energy: -0.748 local terms energy: -60.705957 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -235.113715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.113715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.113715 (E_RNA) where: Base-Base interactions energy: -168.826 where: short stacking energy: -63.287 Base-Backbone interact. energy: -0.002 local terms energy: -66.285727 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -9.185 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -74.483131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.483131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.483131 (E_RNA) where: Base-Base interactions energy: -26.691 where: short stacking energy: -20.017 Base-Backbone interact. energy: -0.937 local terms energy: -46.854742 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -76.735631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.735631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.735631 (E_RNA) where: Base-Base interactions energy: -29.030 where: short stacking energy: -19.589 Base-Backbone interact. energy: -0.213 local terms energy: -47.492069 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -265.834494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.834494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.834494 (E_RNA) where: Base-Base interactions energy: -191.230 where: short stacking energy: -77.869 Base-Backbone interact. energy: -0.046 local terms energy: -74.558580 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -20.467 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -266.613374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.613374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.613374 (E_RNA) where: Base-Base interactions energy: -182.111 where: short stacking energy: -73.290 Base-Backbone interact. energy: -0.161 local terms energy: -84.340906 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -22.705 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -262.032884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.032884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.032884 (E_RNA) where: Base-Base interactions energy: -176.502 where: short stacking energy: -67.837 Base-Backbone interact. energy: -0.207 local terms energy: -85.323828 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -260.462382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.462382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.462382 (E_RNA) where: Base-Base interactions energy: -180.005 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.002 local terms energy: -80.455751 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -250.085453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.085453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.085453 (E_RNA) where: Base-Base interactions energy: -176.611 where: short stacking energy: -75.166 Base-Backbone interact. energy: -0.004 local terms energy: -73.471029 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -244.921244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.921244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.921244 (E_RNA) where: Base-Base interactions energy: -171.731 where: short stacking energy: -64.231 Base-Backbone interact. energy: 0.249 local terms energy: -73.439047 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -237.023418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.023418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.023418 (E_RNA) where: Base-Base interactions energy: -167.192 where: short stacking energy: -60.323 Base-Backbone interact. energy: -0.047 local terms energy: -69.783678 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -226.142089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.142089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.142089 (E_RNA) where: Base-Base interactions energy: -160.273 where: short stacking energy: -62.482 Base-Backbone interact. energy: -0.041 local terms energy: -65.828578 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -81.616407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.616407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.616407 (E_RNA) where: Base-Base interactions energy: -26.398 where: short stacking energy: -19.572 Base-Backbone interact. energy: -1.197 local terms energy: -54.021091 where: bonds (distance) C4'-P energy: -9.401 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -72.700112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.700112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.700112 (E_RNA) where: Base-Base interactions energy: -22.892 where: short stacking energy: -21.682 Base-Backbone interact. energy: 0.031 local terms energy: -49.838688 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -270.073425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.073425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.073425 (E_RNA) where: Base-Base interactions energy: -187.258 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.329 local terms energy: -82.486290 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -269.353999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.353999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.353999 (E_RNA) where: Base-Base interactions energy: -187.098 where: short stacking energy: -74.715 Base-Backbone interact. energy: -0.001 local terms energy: -82.254792 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -20.397 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: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -264.395412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.395412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.395412 (E_RNA) where: Base-Base interactions energy: -183.039 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.002 local terms energy: -81.354626 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -20.643 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -260.094249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.094249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.094249 (E_RNA) where: Base-Base interactions energy: -179.930 where: short stacking energy: -72.318 Base-Backbone interact. energy: 0.189 local terms energy: -80.353143 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -249.674282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.674282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.674282 (E_RNA) where: Base-Base interactions energy: -178.271 where: short stacking energy: -71.989 Base-Backbone interact. energy: -0.568 local terms energy: -70.836049 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -250.376353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.376353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.376353 (E_RNA) where: Base-Base interactions energy: -172.232 where: short stacking energy: -67.119 Base-Backbone interact. energy: -0.098 local terms energy: -78.046504 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -9.680 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -23.348 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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -250.040316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.040316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.040316 (E_RNA) where: Base-Base interactions energy: -180.301 where: short stacking energy: -67.272 Base-Backbone interact. energy: -0.043 local terms energy: -69.696249 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -18.398 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -211.022456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.022456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.022456 (E_RNA) where: Base-Base interactions energy: -135.523 where: short stacking energy: -64.712 Base-Backbone interact. energy: -0.261 local terms energy: -75.237961 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -20.547 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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -102.815881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.815881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.815881 (E_RNA) where: Base-Base interactions energy: -52.341 where: short stacking energy: -30.254 Base-Backbone interact. energy: 3.656 local terms energy: -54.130919 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -75.373860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.373860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.373860 (E_RNA) where: Base-Base interactions energy: -25.968 where: short stacking energy: -23.642 Base-Backbone interact. energy: 1.013 local terms energy: -50.418507 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: 0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -269.665048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.665048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.665048 (E_RNA) where: Base-Base interactions energy: -189.174 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.043 local terms energy: -80.448656 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -23.198 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -270.585783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.585783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.585783 (E_RNA) where: Base-Base interactions energy: -186.706 where: short stacking energy: -72.785 Base-Backbone interact. energy: -0.000 local terms energy: -83.879027 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -262.707765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.707765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.707765 (E_RNA) where: Base-Base interactions energy: -183.880 where: short stacking energy: -77.023 Base-Backbone interact. energy: -0.001 local terms energy: -78.826574 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -250.834436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.834436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.834436 (E_RNA) where: Base-Base interactions energy: -172.634 where: short stacking energy: -68.479 Base-Backbone interact. energy: -0.007 local terms energy: -78.193564 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -246.279363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.279363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.279363 (E_RNA) where: Base-Base interactions energy: -176.308 where: short stacking energy: -65.876 Base-Backbone interact. energy: -0.095 local terms energy: -69.876014 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -252.738143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.738143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.738143 (E_RNA) where: Base-Base interactions energy: -169.633 where: short stacking energy: -64.339 Base-Backbone interact. energy: -0.247 local terms energy: -82.857805 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -254.732593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.732593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.732593 (E_RNA) where: Base-Base interactions energy: -180.026 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.368 local terms energy: -74.339115 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -235.936345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.936345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.936345 (E_RNA) where: Base-Base interactions energy: -161.652 where: short stacking energy: -64.613 Base-Backbone interact. energy: -0.007 local terms energy: -74.277263 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -81.190237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.190237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.190237 (E_RNA) where: Base-Base interactions energy: -24.093 where: short stacking energy: -21.196 Base-Backbone interact. energy: 2.382 local terms energy: -59.479120 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -15.350 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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -74.426809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.426809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.426809 (E_RNA) where: Base-Base interactions energy: -31.796 where: short stacking energy: -20.753 Base-Backbone interact. energy: -0.496 local terms energy: -42.134588 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -8.064 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -271.194438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.194438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.194438 (E_RNA) where: Base-Base interactions energy: -195.678 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.520 local terms energy: -74.996214 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -24.210 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -269.173445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.173445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.173445 (E_RNA) where: Base-Base interactions energy: -189.066 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.069 local terms energy: -80.038706 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -9.683 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -261.919256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.919256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.919256 (E_RNA) where: Base-Base interactions energy: -179.923 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.000 local terms energy: -81.996082 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.509 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: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -262.813897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.813897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.813897 (E_RNA) where: Base-Base interactions energy: -180.766 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.590 local terms energy: -81.458087 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -255.690808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.690808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.690808 (E_RNA) where: Base-Base interactions energy: -180.984 where: short stacking energy: -72.782 Base-Backbone interact. energy: -0.579 local terms energy: -74.127492 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -232.422521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.422521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.422521 (E_RNA) where: Base-Base interactions energy: -160.182 where: short stacking energy: -53.450 Base-Backbone interact. energy: -0.792 local terms energy: -71.448742 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -17.201 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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -229.609089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.609089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.609089 (E_RNA) where: Base-Base interactions energy: -161.541 where: short stacking energy: -66.875 Base-Backbone interact. energy: -0.063 local terms energy: -68.005106 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -19.284 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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -243.419412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.419412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.419412 (E_RNA) where: Base-Base interactions energy: -177.508 where: short stacking energy: -65.685 Base-Backbone interact. energy: -0.003 local terms energy: -65.908044 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -72.277791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.277791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.277791 (E_RNA) where: Base-Base interactions energy: -28.309 where: short stacking energy: -23.865 Base-Backbone interact. energy: -0.267 local terms energy: -43.701947 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: 5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -83.402130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.402130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.402130 (E_RNA) where: Base-Base interactions energy: -40.322 where: short stacking energy: -30.245 Base-Backbone interact. energy: 0.952 local terms energy: -44.032143 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -11.694 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: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -270.944874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.944874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.944874 (E_RNA) where: Base-Base interactions energy: -186.528 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.074 local terms energy: -84.343465 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -265.107691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.107691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.107691 (E_RNA) where: Base-Base interactions energy: -186.646 where: short stacking energy: -73.278 Base-Backbone interact. energy: 0.120 local terms energy: -78.581810 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -256.060030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.060030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.060030 (E_RNA) where: Base-Base interactions energy: -175.036 where: short stacking energy: -72.871 Base-Backbone interact. energy: -0.002 local terms energy: -81.022529 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -259.432481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.432481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.432481 (E_RNA) where: Base-Base interactions energy: -177.650 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.099 local terms energy: -81.683890 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -259.822449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.822449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.822449 (E_RNA) where: Base-Base interactions energy: -177.502 where: short stacking energy: -74.627 Base-Backbone interact. energy: -0.001 local terms energy: -82.318929 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -252.215932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.215932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.215932 (E_RNA) where: Base-Base interactions energy: -178.315 where: short stacking energy: -69.783 Base-Backbone interact. energy: 0.504 local terms energy: -74.404402 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -233.822392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.822392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.822392 (E_RNA) where: Base-Base interactions energy: -162.691 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.005 local terms energy: -71.125882 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -87.795761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.795761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.795761 (E_RNA) where: Base-Base interactions energy: -39.966 where: short stacking energy: -29.939 Base-Backbone interact. energy: -0.877 local terms energy: -46.952569 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -217.165547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.165547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.165547 (E_RNA) where: Base-Base interactions energy: -143.799 where: short stacking energy: -58.286 Base-Backbone interact. energy: -0.021 local terms energy: -73.345158 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -80.166673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.166673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.166673 (E_RNA) where: Base-Base interactions energy: -33.246 where: short stacking energy: -30.733 Base-Backbone interact. energy: 0.339 local terms energy: -47.259356 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -267.326901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.326901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.326901 (E_RNA) where: Base-Base interactions energy: -183.334 where: short stacking energy: -76.994 Base-Backbone interact. energy: -0.024 local terms energy: -83.969177 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -268.106364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.106364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.106364 (E_RNA) where: Base-Base interactions energy: -184.806 where: short stacking energy: -73.147 Base-Backbone interact. energy: 0.901 local terms energy: -84.200817 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -263.163915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.163915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.163915 (E_RNA) where: Base-Base interactions energy: -185.025 where: short stacking energy: -72.365 Base-Backbone interact. energy: -0.001 local terms energy: -78.138297 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -19.952 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: 160 Temperature: 1.050000 Total energy: -260.719314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.719314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.719314 (E_RNA) where: Base-Base interactions energy: -179.149 where: short stacking energy: -73.358 Base-Backbone interact. energy: -0.155 local terms energy: -81.414749 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -22.590 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: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -250.122003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.122003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.122003 (E_RNA) where: Base-Base interactions energy: -175.497 where: short stacking energy: -72.870 Base-Backbone interact. energy: -0.001 local terms energy: -74.624074 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -254.045314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.045314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.045314 (E_RNA) where: Base-Base interactions energy: -180.644 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.441 local terms energy: -72.960881 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -21.047 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: 160 Temperature: 1.200000 Total energy: -242.950141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.950141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.950141 (E_RNA) where: Base-Base interactions energy: -174.816 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.096 local terms energy: -68.038162 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -87.193555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.193555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.193555 (E_RNA) where: Base-Base interactions energy: -36.468 where: short stacking energy: -33.909 Base-Backbone interact. energy: 2.530 local terms energy: -53.255561 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -217.561706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.561706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.561706 (E_RNA) where: Base-Base interactions energy: -149.212 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.073 local terms energy: -68.277372 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -76.941613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.941613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.941613 (E_RNA) where: Base-Base interactions energy: -34.481 where: short stacking energy: -18.665 Base-Backbone interact. energy: 0.112 local terms energy: -42.572249 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: 0.006 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -271.161194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.161194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.161194 (E_RNA) where: Base-Base interactions energy: -190.639 where: short stacking energy: -75.944 Base-Backbone interact. energy: 0.345 local terms energy: -80.867235 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -22.926 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: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -271.792218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.792218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.792218 (E_RNA) where: Base-Base interactions energy: -193.223 where: short stacking energy: -74.900 Base-Backbone interact. energy: -0.005 local terms energy: -78.564107 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -265.442279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.442279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.442279 (E_RNA) where: Base-Base interactions energy: -183.612 where: short stacking energy: -67.772 Base-Backbone interact. energy: -0.344 local terms energy: -81.485799 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -267.442448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.442448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.442448 (E_RNA) where: Base-Base interactions energy: -182.096 where: short stacking energy: -67.651 Base-Backbone interact. energy: -0.008 local terms energy: -85.339204 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -254.583852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.583852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.583852 (E_RNA) where: Base-Base interactions energy: -174.979 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.112 local terms energy: -79.493159 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -238.162413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.162413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.162413 (E_RNA) where: Base-Base interactions energy: -172.736 where: short stacking energy: -67.670 Base-Backbone interact. energy: -0.034 local terms energy: -65.392727 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -240.731819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.731819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.731819 (E_RNA) where: Base-Base interactions energy: -159.536 where: short stacking energy: -61.616 Base-Backbone interact. energy: -0.110 local terms energy: -81.085978 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -233.829921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.829921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.829921 (E_RNA) where: Base-Base interactions energy: -166.497 where: short stacking energy: -59.687 Base-Backbone interact. energy: -0.000 local terms energy: -67.332573 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -76.540141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.540141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.540141 (E_RNA) where: Base-Base interactions energy: -26.761 where: short stacking energy: -26.761 Base-Backbone interact. energy: -0.254 local terms energy: -49.524770 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -83.727052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.727052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.727052 (E_RNA) where: Base-Base interactions energy: -36.285 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.373 local terms energy: -47.068823 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -267.441790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.441790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.441790 (E_RNA) where: Base-Base interactions energy: -186.164 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.343 local terms energy: -80.935380 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -267.705307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.705307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.705307 (E_RNA) where: Base-Base interactions energy: -185.174 where: short stacking energy: -75.919 Base-Backbone interact. energy: -0.001 local terms energy: -82.530123 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -20.727 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -256.502539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.502539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.502539 (E_RNA) where: Base-Base interactions energy: -179.012 where: short stacking energy: -67.295 Base-Backbone interact. energy: -0.006 local terms energy: -77.484715 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -21.140 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -270.561023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.561023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.561023 (E_RNA) where: Base-Base interactions energy: -185.734 where: short stacking energy: -73.358 Base-Backbone interact. energy: -0.670 local terms energy: -84.157578 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -255.377171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.377171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.377171 (E_RNA) where: Base-Base interactions energy: -176.923 where: short stacking energy: -67.536 Base-Backbone interact. energy: -0.003 local terms energy: -78.451776 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -247.477265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.477265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.477265 (E_RNA) where: Base-Base interactions energy: -172.716 where: short stacking energy: -67.675 Base-Backbone interact. energy: -0.127 local terms energy: -74.634349 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -18.115 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -236.726377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.726377 (E_RNA) where: Base-Base interactions energy: -175.596 where: short stacking energy: -64.686 Base-Backbone interact. energy: 1.465 local terms energy: -62.595931 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -9.000 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -229.630758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.630758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.630758 (E_RNA) where: Base-Base interactions energy: -155.411 where: short stacking energy: -64.552 Base-Backbone interact. energy: -0.243 local terms energy: -73.976842 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -10.486 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -82.754559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.754559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.754559 (E_RNA) where: Base-Base interactions energy: -40.154 where: short stacking energy: -24.649 Base-Backbone interact. energy: 0.939 local terms energy: -43.538930 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -79.886310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.886310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.886310 (E_RNA) where: Base-Base interactions energy: -33.401 where: short stacking energy: -29.079 Base-Backbone interact. energy: -0.350 local terms energy: -46.134754 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -270.426719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.426719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.426719 (E_RNA) where: Base-Base interactions energy: -188.838 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.001 local terms energy: -81.588275 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -262.619506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.619506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.619506 (E_RNA) where: Base-Base interactions energy: -184.291 where: short stacking energy: -70.956 Base-Backbone interact. energy: 0.105 local terms energy: -78.433298 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -21.062 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: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -263.695720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.695720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.695720 (E_RNA) where: Base-Base interactions energy: -182.292 where: short stacking energy: -72.207 Base-Backbone interact. energy: 0.881 local terms energy: -82.284928 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -258.624557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.624557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.624557 (E_RNA) where: Base-Base interactions energy: -181.119 where: short stacking energy: -69.931 Base-Backbone interact. energy: -0.102 local terms energy: -77.403837 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -19.708 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -255.116895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.116895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.116895 (E_RNA) where: Base-Base interactions energy: -179.829 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.150 local terms energy: -75.137990 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -243.301504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.301504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301504 (E_RNA) where: Base-Base interactions energy: -158.158 where: short stacking energy: -66.412 Base-Backbone interact. energy: -0.914 local terms energy: -84.229660 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -244.535267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.535267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.535267 (E_RNA) where: Base-Base interactions energy: -164.366 where: short stacking energy: -59.922 Base-Backbone interact. energy: -0.069 local terms energy: -80.100896 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -231.612878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.612878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.612878 (E_RNA) where: Base-Base interactions energy: -156.059 where: short stacking energy: -60.299 Base-Backbone interact. energy: -0.023 local terms energy: -75.531153 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -104.492946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.492946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.492946 (E_RNA) where: Base-Base interactions energy: -52.551 where: short stacking energy: -39.386 Base-Backbone interact. energy: -0.047 local terms energy: -51.894291 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -2.500 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -84.204760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.204760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.204760 (E_RNA) where: Base-Base interactions energy: -23.057 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.710 local terms energy: -60.438281 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -272.686105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.686105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.686105 (E_RNA) where: Base-Base interactions energy: -186.958 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.060 local terms energy: -85.667950 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -9.248 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: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -266.366372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.366372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.366372 (E_RNA) where: Base-Base interactions energy: -185.492 where: short stacking energy: -74.423 Base-Backbone interact. energy: -0.123 local terms energy: -80.751557 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -9.155 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: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -264.589959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.589959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.589959 (E_RNA) where: Base-Base interactions energy: -187.010 where: short stacking energy: -75.244 Base-Backbone interact. energy: -0.082 local terms energy: -77.498588 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -23.249 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: 164 Temperature: 1.050000 Total energy: -259.365682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.365682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.365682 (E_RNA) where: Base-Base interactions energy: -182.681 where: short stacking energy: -70.970 Base-Backbone interact. energy: 0.942 local terms energy: -77.626925 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -257.532868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.532868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.532868 (E_RNA) where: Base-Base interactions energy: -181.224 where: short stacking energy: -74.726 Base-Backbone interact. energy: -0.222 local terms energy: -76.086884 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -246.857361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.857361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.857361 (E_RNA) where: Base-Base interactions energy: -173.081 where: short stacking energy: -66.317 Base-Backbone interact. energy: -0.075 local terms energy: -73.701428 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -250.068007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.068007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.068007 (E_RNA) where: Base-Base interactions energy: -180.549 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.187 local terms energy: -69.332310 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -224.093229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.093229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.093229 (E_RNA) where: Base-Base interactions energy: -154.857 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.353 local terms energy: -68.883758 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -76.895855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.895855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.895855 (E_RNA) where: Base-Base interactions energy: -27.405 where: short stacking energy: -18.179 Base-Backbone interact. energy: -0.364 local terms energy: -49.126906 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -0.475 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -71.759198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.759198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.759198 (E_RNA) where: Base-Base interactions energy: -26.843 where: short stacking energy: -22.187 Base-Backbone interact. energy: -0.068 local terms energy: -44.848129 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -10.861 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: 2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -269.068888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.068888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.068888 (E_RNA) where: Base-Base interactions energy: -187.376 where: short stacking energy: -73.773 Base-Backbone interact. energy: -0.124 local terms energy: -81.569128 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -266.216700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.216700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.216700 (E_RNA) where: Base-Base interactions energy: -183.041 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.008 local terms energy: -83.167354 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -24.212 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: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -258.608692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.608692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.608692 (E_RNA) where: Base-Base interactions energy: -178.579 where: short stacking energy: -70.801 Base-Backbone interact. energy: -0.005 local terms energy: -80.025365 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -10.802 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -256.631292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.631292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.631292 (E_RNA) where: Base-Base interactions energy: -182.173 where: short stacking energy: -75.986 Base-Backbone interact. energy: -0.005 local terms energy: -74.453631 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -2.558 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -247.236376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.236376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.236376 (E_RNA) where: Base-Base interactions energy: -169.180 where: short stacking energy: -63.830 Base-Backbone interact. energy: -0.696 local terms energy: -77.359781 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -253.733771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.733771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.733771 (E_RNA) where: Base-Base interactions energy: -183.426 where: short stacking energy: -73.310 Base-Backbone interact. energy: 1.026 local terms energy: -71.333463 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -239.719665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.719665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.719665 (E_RNA) where: Base-Base interactions energy: -169.275 where: short stacking energy: -70.871 Base-Backbone interact. energy: -0.242 local terms energy: -70.202864 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -221.757439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.757439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.757439 (E_RNA) where: Base-Base interactions energy: -148.879 where: short stacking energy: -56.729 Base-Backbone interact. energy: -0.013 local terms energy: -72.865788 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -8.564 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -20.535 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: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -82.117160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.117160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.117160 (E_RNA) where: Base-Base interactions energy: -27.081 where: short stacking energy: -26.314 Base-Backbone interact. energy: -0.107 local terms energy: -54.929374 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -4.098 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -75.014075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.014075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.014075 (E_RNA) where: Base-Base interactions energy: -22.973 where: short stacking energy: -20.179 Base-Backbone interact. energy: 0.385 local terms energy: -52.425912 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -268.411755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.411755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.411755 (E_RNA) where: Base-Base interactions energy: -188.066 where: short stacking energy: -76.647 Base-Backbone interact. energy: -0.009 local terms energy: -80.336909 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -19.979 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -265.218129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.218129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.218129 (E_RNA) where: Base-Base interactions energy: -182.997 where: short stacking energy: -77.882 Base-Backbone interact. energy: -0.245 local terms energy: -81.975816 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -265.138382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.138382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.138382 (E_RNA) where: Base-Base interactions energy: -181.892 where: short stacking energy: -71.624 Base-Backbone interact. energy: -0.082 local terms energy: -83.164585 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -21.672 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -264.053448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.053448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.053448 (E_RNA) where: Base-Base interactions energy: -177.839 where: short stacking energy: -69.539 Base-Backbone interact. energy: -0.004 local terms energy: -86.210449 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -23.307 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -235.052584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.052584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.052584 (E_RNA) where: Base-Base interactions energy: -162.621 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.030 local terms energy: -72.401861 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -252.317591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.317591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.317591 (E_RNA) where: Base-Base interactions energy: -171.931 where: short stacking energy: -65.342 Base-Backbone interact. energy: -0.011 local terms energy: -80.376255 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -19.273 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: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -247.168986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.168986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.168986 (E_RNA) where: Base-Base interactions energy: -172.414 where: short stacking energy: -62.596 Base-Backbone interact. energy: -0.145 local terms energy: -74.610018 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -20.784 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: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -231.976298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.976298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.976298 (E_RNA) where: Base-Base interactions energy: -167.700 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.107 local terms energy: -64.168954 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -81.933254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.933254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.933254 (E_RNA) where: Base-Base interactions energy: -32.611 where: short stacking energy: -15.050 Base-Backbone interact. energy: -0.298 local terms energy: -49.024637 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: 1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -87.078089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.078089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.078089 (E_RNA) where: Base-Base interactions energy: -35.122 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.129 local terms energy: -51.826846 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -266.691401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.691401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.691401 (E_RNA) where: Base-Base interactions energy: -184.288 where: short stacking energy: -74.489 Base-Backbone interact. energy: -0.001 local terms energy: -82.402728 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -266.984281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.984281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.984281 (E_RNA) where: Base-Base interactions energy: -179.856 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.099 local terms energy: -87.028520 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -255.824194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.824194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.824194 (E_RNA) where: Base-Base interactions energy: -174.859 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.347 local terms energy: -80.618305 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -14.533 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: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -258.712279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.712279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.712279 (E_RNA) where: Base-Base interactions energy: -178.782 where: short stacking energy: -76.346 Base-Backbone interact. energy: -0.013 local terms energy: -79.917327 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -248.962195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.962195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.962195 (E_RNA) where: Base-Base interactions energy: -173.977 where: short stacking energy: -71.785 Base-Backbone interact. energy: -0.217 local terms energy: -74.768248 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -248.216085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.216085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.216085 (E_RNA) where: Base-Base interactions energy: -167.778 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.291 local terms energy: -80.147070 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -242.732943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.732943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.732943 (E_RNA) where: Base-Base interactions energy: -161.150 where: short stacking energy: -66.062 Base-Backbone interact. energy: -0.017 local terms energy: -81.565441 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.844 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -242.410658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.410658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.410658 (E_RNA) where: Base-Base interactions energy: -163.055 where: short stacking energy: -63.930 Base-Backbone interact. energy: -0.299 local terms energy: -79.056769 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -17.207 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -88.181799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.181799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.181799 (E_RNA) where: Base-Base interactions energy: -42.741 where: short stacking energy: -20.492 Base-Backbone interact. energy: -0.216 local terms energy: -45.224913 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -6.815 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -68.657904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.657904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.657904 (E_RNA) where: Base-Base interactions energy: -18.838 where: short stacking energy: -18.838 Base-Backbone interact. energy: -0.813 local terms energy: -49.006425 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -269.157526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.157526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.157526 (E_RNA) where: Base-Base interactions energy: -186.573 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.001 local terms energy: -82.583550 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -267.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.989065 (E_RNA) where: Base-Base interactions energy: -183.951 where: short stacking energy: -72.881 Base-Backbone interact. energy: -0.038 local terms energy: -83.999594 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -264.420636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.420636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.420636 (E_RNA) where: Base-Base interactions energy: -181.790 where: short stacking energy: -74.615 Base-Backbone interact. energy: -0.002 local terms energy: -82.628436 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -263.074460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.074460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.074460 (E_RNA) where: Base-Base interactions energy: -182.284 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.069 local terms energy: -80.721575 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.185 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -252.414652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.414652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.414652 (E_RNA) where: Base-Base interactions energy: -180.271 where: short stacking energy: -71.686 Base-Backbone interact. energy: 0.061 local terms energy: -72.205153 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -243.749132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.749132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.749132 (E_RNA) where: Base-Base interactions energy: -166.950 where: short stacking energy: -64.700 Base-Backbone interact. energy: -0.001 local terms energy: -76.798649 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -243.567153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.567153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.567153 (E_RNA) where: Base-Base interactions energy: -175.226 where: short stacking energy: -68.778 Base-Backbone interact. energy: 5.631 local terms energy: -73.972294 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -20.026 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -205.062230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.062230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.062230 (E_RNA) where: Base-Base interactions energy: -141.158 where: short stacking energy: -53.991 Base-Backbone interact. energy: -0.232 local terms energy: -63.672114 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -12.376 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -78.907106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.907106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.907106 (E_RNA) where: Base-Base interactions energy: -31.217 where: short stacking energy: -21.197 Base-Backbone interact. energy: -0.454 local terms energy: -47.235971 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -5.125 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -76.177103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.177103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.177103 (E_RNA) where: Base-Base interactions energy: -32.093 where: short stacking energy: -22.823 Base-Backbone interact. energy: -0.188 local terms energy: -43.896383 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -270.381984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.381984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.381984 (E_RNA) where: Base-Base interactions energy: -188.897 where: short stacking energy: -77.275 Base-Backbone interact. energy: 0.256 local terms energy: -81.740702 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -24.203 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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -272.670959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.670959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.670959 (E_RNA) where: Base-Base interactions energy: -190.286 where: short stacking energy: -76.567 Base-Backbone interact. energy: -0.015 local terms energy: -82.370310 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -263.303666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.303666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.303666 (E_RNA) where: Base-Base interactions energy: -180.933 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.414 local terms energy: -81.956838 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -254.921922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.921922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921922 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -69.822 Base-Backbone interact. energy: -0.365 local terms energy: -77.174965 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -257.178664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.178664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.178664 (E_RNA) where: Base-Base interactions energy: -184.981 where: short stacking energy: -73.221 Base-Backbone interact. energy: -0.003 local terms energy: -72.194198 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -233.450541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.450541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.450541 (E_RNA) where: Base-Base interactions energy: -168.023 where: short stacking energy: -71.091 Base-Backbone interact. energy: -0.054 local terms energy: -65.372804 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -241.115295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.115295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.115295 (E_RNA) where: Base-Base interactions energy: -171.532 where: short stacking energy: -69.603 Base-Backbone interact. energy: -0.135 local terms energy: -69.447697 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -217.684404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.684404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.684404 (E_RNA) where: Base-Base interactions energy: -152.829 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.089 local terms energy: -64.765936 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -79.105123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.105123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.105123 (E_RNA) where: Base-Base interactions energy: -29.839 where: short stacking energy: -24.564 Base-Backbone interact. energy: 1.420 local terms energy: -50.685782 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -3.105 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -84.144300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.144300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.144300 (E_RNA) where: Base-Base interactions energy: -45.594 where: short stacking energy: -22.427 Base-Backbone interact. energy: 0.367 local terms energy: -38.917929 where: bonds (distance) C4'-P energy: -8.237 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: 2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -269.897181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.897181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.897181 (E_RNA) where: Base-Base interactions energy: -187.788 where: short stacking energy: -75.354 Base-Backbone interact. energy: 0.749 local terms energy: -82.857955 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -11.667 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -264.982543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.982543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.982543 (E_RNA) where: Base-Base interactions energy: -183.167 where: short stacking energy: -75.203 Base-Backbone interact. energy: -0.058 local terms energy: -81.757614 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -260.691729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.691729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.691729 (E_RNA) where: Base-Base interactions energy: -183.572 where: short stacking energy: -66.413 Base-Backbone interact. energy: -0.053 local terms energy: -77.067201 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -260.629317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.629317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.629317 (E_RNA) where: Base-Base interactions energy: -177.533 where: short stacking energy: -74.531 Base-Backbone interact. energy: 1.049 local terms energy: -84.145593 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -12.954 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: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -240.738474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.738474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.738474 (E_RNA) where: Base-Base interactions energy: -172.767 where: short stacking energy: -67.350 Base-Backbone interact. energy: 0.118 local terms energy: -68.089918 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -10.749 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -251.294677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.294677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.294677 (E_RNA) where: Base-Base interactions energy: -178.604 where: short stacking energy: -70.995 Base-Backbone interact. energy: 0.702 local terms energy: -73.391874 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -244.694798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.694798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.694798 (E_RNA) where: Base-Base interactions energy: -173.790 where: short stacking energy: -71.579 Base-Backbone interact. energy: -0.003 local terms energy: -70.901936 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -233.024640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.024640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.024640 (E_RNA) where: Base-Base interactions energy: -162.295 where: short stacking energy: -64.549 Base-Backbone interact. energy: -0.078 local terms energy: -70.651705 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -84.033136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.033136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.033136 (E_RNA) where: Base-Base interactions energy: -29.208 where: short stacking energy: -29.208 Base-Backbone interact. energy: -0.133 local terms energy: -54.691363 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -2.501 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: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -72.850593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.850593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.850593 (E_RNA) where: Base-Base interactions energy: -22.614 where: short stacking energy: -22.568 Base-Backbone interact. energy: -0.041 local terms energy: -50.194649 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -273.302841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.302841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.302841 (E_RNA) where: Base-Base interactions energy: -186.737 where: short stacking energy: -74.280 Base-Backbone interact. energy: -0.003 local terms energy: -86.562733 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -264.394195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.394195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.394195 (E_RNA) where: Base-Base interactions energy: -183.218 where: short stacking energy: -76.935 Base-Backbone interact. energy: -0.103 local terms energy: -81.072858 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -266.518489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.518489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.518489 (E_RNA) where: Base-Base interactions energy: -189.151 where: short stacking energy: -78.053 Base-Backbone interact. energy: -0.408 local terms energy: -76.959811 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -19.105 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -262.403513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.403513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.403513 (E_RNA) where: Base-Base interactions energy: -187.841 where: short stacking energy: -75.869 Base-Backbone interact. energy: -0.085 local terms energy: -74.477739 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -20.859 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: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -254.080064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.080064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.080064 (E_RNA) where: Base-Base interactions energy: -175.945 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.105 local terms energy: -78.030163 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -21.806 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: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -247.713958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.713958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.713958 (E_RNA) where: Base-Base interactions energy: -174.210 where: short stacking energy: -64.342 Base-Backbone interact. energy: -0.001 local terms energy: -73.502543 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -231.982529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.982529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.982529 (E_RNA) where: Base-Base interactions energy: -162.232 where: short stacking energy: -62.870 Base-Backbone interact. energy: 0.103 local terms energy: -69.853561 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -18.249 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -247.925234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.925234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.925234 (E_RNA) where: Base-Base interactions energy: -179.388 where: short stacking energy: -68.813 Base-Backbone interact. energy: 0.422 local terms energy: -68.959738 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -10.590 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -77.624694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.624694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.624694 (E_RNA) where: Base-Base interactions energy: -36.712 where: short stacking energy: -36.712 Base-Backbone interact. energy: 0.167 local terms energy: -41.079694 where: bonds (distance) C4'-P energy: -2.124 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -92.042030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.042030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.042030 (E_RNA) where: Base-Base interactions energy: -36.324 where: short stacking energy: -32.092 Base-Backbone interact. energy: 0.726 local terms energy: -56.443843 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -271.006087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.006087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.006087 (E_RNA) where: Base-Base interactions energy: -189.598 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.001 local terms energy: -81.407372 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -264.730527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.730527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.730527 (E_RNA) where: Base-Base interactions energy: -177.988 where: short stacking energy: -69.374 Base-Backbone interact. energy: -0.007 local terms energy: -86.736236 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -259.013167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.013167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.013167 (E_RNA) where: Base-Base interactions energy: -174.436 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.004 local terms energy: -84.574112 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -21.288 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -245.291065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.291065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.291065 (E_RNA) where: Base-Base interactions energy: -174.089 where: short stacking energy: -71.953 Base-Backbone interact. energy: -0.047 local terms energy: -71.154961 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -6.135 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -256.010956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.010956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.010956 (E_RNA) where: Base-Base interactions energy: -177.742 where: short stacking energy: -70.937 Base-Backbone interact. energy: -0.001 local terms energy: -78.267145 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -244.263738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.263738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.263738 (E_RNA) where: Base-Base interactions energy: -170.020 where: short stacking energy: -67.402 Base-Backbone interact. energy: 1.798 local terms energy: -76.041434 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -248.798483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.798483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.798483 (E_RNA) where: Base-Base interactions energy: -171.191 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.000 local terms energy: -77.606964 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -240.678920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.678920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.678920 (E_RNA) where: Base-Base interactions energy: -165.338 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.003 local terms energy: -75.337536 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -7.715 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -85.059412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.059412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.059412 (E_RNA) where: Base-Base interactions energy: -34.343 where: short stacking energy: -22.250 Base-Backbone interact. energy: -0.949 local terms energy: -49.767829 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -73.954517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.954517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.954517 (E_RNA) where: Base-Base interactions energy: -30.507 where: short stacking energy: -24.764 Base-Backbone interact. energy: -0.028 local terms energy: -43.420026 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -8.149 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -267.600866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.600866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.600866 (E_RNA) where: Base-Base interactions energy: -188.592 where: short stacking energy: -78.228 Base-Backbone interact. energy: -0.009 local terms energy: -78.999625 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -275.397745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.397745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.397745 (E_RNA) where: Base-Base interactions energy: -188.948 where: short stacking energy: -73.049 Base-Backbone interact. energy: 0.851 local terms energy: -87.300755 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -24.769 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -265.195847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.195847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.195847 (E_RNA) where: Base-Base interactions energy: -185.091 where: short stacking energy: -76.087 Base-Backbone interact. energy: 0.206 local terms energy: -80.311009 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -21.709 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -257.592974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.592974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.592974 (E_RNA) where: Base-Base interactions energy: -177.998 where: short stacking energy: -72.328 Base-Backbone interact. energy: -0.167 local terms energy: -79.428004 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -234.304772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.304772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.304772 (E_RNA) where: Base-Base interactions energy: -163.854 where: short stacking energy: -62.703 Base-Backbone interact. energy: -0.004 local terms energy: -70.447522 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -17.613 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -252.932026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.932026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.932026 (E_RNA) where: Base-Base interactions energy: -176.764 where: short stacking energy: -69.802 Base-Backbone interact. energy: -0.161 local terms energy: -76.007182 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -10.035 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -235.208672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.208672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.208672 (E_RNA) where: Base-Base interactions energy: -171.584 where: short stacking energy: -66.066 Base-Backbone interact. energy: -0.001 local terms energy: -63.623567 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -221.801864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.801864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.801864 (E_RNA) where: Base-Base interactions energy: -151.068 where: short stacking energy: -62.800 Base-Backbone interact. energy: -0.417 local terms energy: -70.317364 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -94.945811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.945811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.945811 (E_RNA) where: Base-Base interactions energy: -38.059 where: short stacking energy: -17.141 Base-Backbone interact. energy: -0.126 local terms energy: -56.761151 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: 1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -76.950039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.950039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.950039 (E_RNA) where: Base-Base interactions energy: -25.466 where: short stacking energy: -22.231 Base-Backbone interact. energy: -0.080 local terms energy: -51.404383 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -9.550 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: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -270.471785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.471785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.471785 (E_RNA) where: Base-Base interactions energy: -190.017 where: short stacking energy: -70.068 Base-Backbone interact. energy: -0.097 local terms energy: -80.357612 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -269.680362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.680362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.680362 (E_RNA) where: Base-Base interactions energy: -182.833 where: short stacking energy: -72.357 Base-Backbone interact. energy: -0.106 local terms energy: -86.741918 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -263.282090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.282090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.282090 (E_RNA) where: Base-Base interactions energy: -180.548 where: short stacking energy: -71.617 Base-Backbone interact. energy: -0.100 local terms energy: -82.633851 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -260.671425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.671425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.671425 (E_RNA) where: Base-Base interactions energy: -180.441 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.000 local terms energy: -80.229996 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -21.854 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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -256.429078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.429078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.429078 (E_RNA) where: Base-Base interactions energy: -171.337 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.020 local terms energy: -85.071834 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -254.650302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.650302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.650302 (E_RNA) where: Base-Base interactions energy: -177.447 where: short stacking energy: -66.919 Base-Backbone interact. energy: -0.109 local terms energy: -77.093753 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -21.562 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: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -234.546342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.546342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.546342 (E_RNA) where: Base-Base interactions energy: -158.515 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.058 local terms energy: -75.973580 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -218.680055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.680055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.680055 (E_RNA) where: Base-Base interactions energy: -153.242 where: short stacking energy: -60.305 Base-Backbone interact. energy: 0.824 local terms energy: -66.261949 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -9.556 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: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -89.561354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.561354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.561354 (E_RNA) where: Base-Base interactions energy: -37.835 where: short stacking energy: -37.689 Base-Backbone interact. energy: -0.012 local terms energy: -51.715005 where: bonds (distance) C4'-P energy: -7.868 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -12.160 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -84.821501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.821501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.821501 (E_RNA) where: Base-Base interactions energy: -40.315 where: short stacking energy: -20.457 Base-Backbone interact. energy: -0.235 local terms energy: -44.271368 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -9.537 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -9.530 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: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -273.475391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.475391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.475391 (E_RNA) where: Base-Base interactions energy: -183.932 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.001 local terms energy: -89.541964 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -21.501 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: 175 Temperature: 0.950000 Total energy: -265.713790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.713790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.713790 (E_RNA) where: Base-Base interactions energy: -185.117 where: short stacking energy: -72.523 Base-Backbone interact. energy: -0.098 local terms energy: -80.498046 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -268.296465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.296465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.296465 (E_RNA) where: Base-Base interactions energy: -187.701 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.005 local terms energy: -80.589773 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -256.953910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.953910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.953910 (E_RNA) where: Base-Base interactions energy: -179.775 where: short stacking energy: -72.156 Base-Backbone interact. energy: -0.059 local terms energy: -77.119684 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -251.358565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.358565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.358565 (E_RNA) where: Base-Base interactions energy: -175.019 where: short stacking energy: -68.918 Base-Backbone interact. energy: 0.086 local terms energy: -76.425935 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -7.654 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -236.000064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.000064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.000064 (E_RNA) where: Base-Base interactions energy: -156.252 where: short stacking energy: -59.379 Base-Backbone interact. energy: -0.096 local terms energy: -79.651826 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -240.687105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.687105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.687105 (E_RNA) where: Base-Base interactions energy: -163.148 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.002 local terms energy: -77.536438 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -239.160403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.160403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.160403 (E_RNA) where: Base-Base interactions energy: -163.849 where: short stacking energy: -61.306 Base-Backbone interact. energy: -0.110 local terms energy: -75.200833 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -17.473 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -85.990894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.990894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.990894 (E_RNA) where: Base-Base interactions energy: -29.142 where: short stacking energy: -29.142 Base-Backbone interact. energy: -0.051 local terms energy: -56.797910 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -8.110 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -5.885 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -72.657918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.657918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.657918 (E_RNA) where: Base-Base interactions energy: -26.012 where: short stacking energy: -14.744 Base-Backbone interact. energy: -0.227 local terms energy: -46.418547 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -272.565519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.565519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.565519 (E_RNA) where: Base-Base interactions energy: -191.259 where: short stacking energy: -78.144 Base-Backbone interact. energy: -0.074 local terms energy: -81.232290 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -7.838 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: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -265.387141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.387141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.387141 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -81.093 Base-Backbone interact. energy: 0.741 local terms energy: -74.673233 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -19.443 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: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -264.018471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.018471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.018471 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -64.727 Base-Backbone interact. energy: -0.107 local terms energy: -82.500805 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -253.429377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.429377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.429377 (E_RNA) where: Base-Base interactions energy: -179.090 where: short stacking energy: -69.981 Base-Backbone interact. energy: -0.004 local terms energy: -74.335340 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -253.531387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.531387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.531387 (E_RNA) where: Base-Base interactions energy: -174.087 where: short stacking energy: -69.750 Base-Backbone interact. energy: -0.003 local terms energy: -79.441285 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -20.833 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -237.849641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.849641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.849641 (E_RNA) where: Base-Base interactions energy: -164.067 where: short stacking energy: -69.140 Base-Backbone interact. energy: -0.077 local terms energy: -73.705482 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -244.669812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.669812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.669812 (E_RNA) where: Base-Base interactions energy: -170.366 where: short stacking energy: -61.643 Base-Backbone interact. energy: -0.001 local terms energy: -74.303669 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -19.735 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -250.447340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.447340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.447340 (E_RNA) where: Base-Base interactions energy: -173.042 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.001 local terms energy: -77.403883 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -21.571 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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -86.540804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.540804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.540804 (E_RNA) where: Base-Base interactions energy: -30.987 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.093 local terms energy: -55.460876 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -80.544203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.544203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.544203 (E_RNA) where: Base-Base interactions energy: -27.986 where: short stacking energy: -27.986 Base-Backbone interact. energy: -1.127 local terms energy: -51.431676 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -270.057803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.057803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.057803 (E_RNA) where: Base-Base interactions energy: -187.394 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.705 local terms energy: -81.958986 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -264.471667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.471667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.471667 (E_RNA) where: Base-Base interactions energy: -187.219 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.001 local terms energy: -77.252365 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -18.770 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -265.614406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.614406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.614406 (E_RNA) where: Base-Base interactions energy: -185.539 where: short stacking energy: -79.648 Base-Backbone interact. energy: -0.005 local terms energy: -80.070526 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -21.739 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: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -258.049893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.049893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.049893 (E_RNA) where: Base-Base interactions energy: -174.500 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.007 local terms energy: -83.542916 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -254.876178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.876178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.876178 (E_RNA) where: Base-Base interactions energy: -173.814 where: short stacking energy: -68.978 Base-Backbone interact. energy: -0.002 local terms energy: -81.060312 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -9.684 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: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -251.373060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.373060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.373060 (E_RNA) where: Base-Base interactions energy: -171.867 where: short stacking energy: -66.125 Base-Backbone interact. energy: -0.000 local terms energy: -79.505712 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -234.851102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.851102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.851102 (E_RNA) where: Base-Base interactions energy: -157.884 where: short stacking energy: -63.598 Base-Backbone interact. energy: -0.001 local terms energy: -76.966330 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -20.436 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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -213.573855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.573855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.573855 (E_RNA) where: Base-Base interactions energy: -144.320 where: short stacking energy: -62.609 Base-Backbone interact. energy: -0.003 local terms energy: -69.250770 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -70.080693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.080693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.080693 (E_RNA) where: Base-Base interactions energy: -19.091 where: short stacking energy: -18.635 Base-Backbone interact. energy: -0.126 local terms energy: -50.863388 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -11.906 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -78.304544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.304544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.304544 (E_RNA) where: Base-Base interactions energy: -38.614 where: short stacking energy: -21.580 Base-Backbone interact. energy: -1.042 local terms energy: -38.648702 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: 6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -269.234412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.234412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.234412 (E_RNA) where: Base-Base interactions energy: -189.140 where: short stacking energy: -75.135 Base-Backbone interact. energy: -0.012 local terms energy: -80.082883 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -21.722 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -268.545905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.545905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.545905 (E_RNA) where: Base-Base interactions energy: -186.458 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.057 local terms energy: -82.030291 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -23.028 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -258.776691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.776691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.776691 (E_RNA) where: Base-Base interactions energy: -179.689 where: short stacking energy: -71.679 Base-Backbone interact. energy: -0.001 local terms energy: -79.087006 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -251.672750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.672750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.672750 (E_RNA) where: Base-Base interactions energy: -174.752 where: short stacking energy: -68.148 Base-Backbone interact. energy: -0.008 local terms energy: -76.912570 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -260.278617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.278617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.278617 (E_RNA) where: Base-Base interactions energy: -177.178 where: short stacking energy: -68.712 Base-Backbone interact. energy: -0.001 local terms energy: -83.098844 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -249.295556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.295556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.295556 (E_RNA) where: Base-Base interactions energy: -177.952 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.001 local terms energy: -71.342587 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -7.502 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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -239.853565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.853565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.853565 (E_RNA) where: Base-Base interactions energy: -165.371 where: short stacking energy: -69.318 Base-Backbone interact. energy: -0.015 local terms energy: -74.467907 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -228.712704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.712704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.712704 (E_RNA) where: Base-Base interactions energy: -154.403 where: short stacking energy: -63.642 Base-Backbone interact. energy: 0.142 local terms energy: -74.451775 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -17.515 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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -127.052864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.052864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.052864 (E_RNA) where: Base-Base interactions energy: -79.759 where: short stacking energy: -29.064 Base-Backbone interact. energy: -0.211 local terms energy: -47.083486 where: bonds (distance) C4'-P energy: -9.418 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -87.447336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.447336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.447336 (E_RNA) where: Base-Base interactions energy: -40.777 where: short stacking energy: -7.426 Base-Backbone interact. energy: 0.432 local terms energy: -47.102149 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: 2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -274.672653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.672653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.672653 (E_RNA) where: Base-Base interactions energy: -190.469 where: short stacking energy: -77.395 Base-Backbone interact. energy: -0.682 local terms energy: -83.521077 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -266.721578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.721578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.721578 (E_RNA) where: Base-Base interactions energy: -185.404 where: short stacking energy: -75.865 Base-Backbone interact. energy: 0.667 local terms energy: -81.984573 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -267.054303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.054303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.054303 (E_RNA) where: Base-Base interactions energy: -189.890 where: short stacking energy: -73.291 Base-Backbone interact. energy: -0.100 local terms energy: -77.064904 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -8.506 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: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -261.287201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.287201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.287201 (E_RNA) where: Base-Base interactions energy: -177.111 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.590 local terms energy: -83.585980 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -236.861063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.861063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.861063 (E_RNA) where: Base-Base interactions energy: -160.425 where: short stacking energy: -62.832 Base-Backbone interact. energy: -0.008 local terms energy: -76.427284 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -21.370 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: 179 Temperature: 1.150000 Total energy: -239.802693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.802693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.802693 (E_RNA) where: Base-Base interactions energy: -164.910 where: short stacking energy: -65.275 Base-Backbone interact. energy: -0.002 local terms energy: -74.890711 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -17.127 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -238.958987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.958987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.958987 (E_RNA) where: Base-Base interactions energy: -165.483 where: short stacking energy: -63.361 Base-Backbone interact. energy: -0.129 local terms energy: -73.347291 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -233.442807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.442807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.442807 (E_RNA) where: Base-Base interactions energy: -159.246 where: short stacking energy: -57.885 Base-Backbone interact. energy: -0.002 local terms energy: -74.195002 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -78.308959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.308959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.308959 (E_RNA) where: Base-Base interactions energy: -34.581 where: short stacking energy: -11.964 Base-Backbone interact. energy: -0.294 local terms energy: -43.434732 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: 2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -94.241504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.241504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.241504 (E_RNA) where: Base-Base interactions energy: -42.705 where: short stacking energy: -20.310 Base-Backbone interact. energy: -1.083 local terms energy: -50.454345 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -273.125449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.125449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.125449 (E_RNA) where: Base-Base interactions energy: -191.124 where: short stacking energy: -77.881 Base-Backbone interact. energy: 0.066 local terms energy: -82.067158 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -270.866220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.866220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.866220 (E_RNA) where: Base-Base interactions energy: -192.360 where: short stacking energy: -78.610 Base-Backbone interact. energy: -0.065 local terms energy: -78.441035 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -10.642 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: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -263.932787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.932787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.932787 (E_RNA) where: Base-Base interactions energy: -186.352 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.090 local terms energy: -77.490525 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -257.714594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.714594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.714594 (E_RNA) where: Base-Base interactions energy: -180.016 where: short stacking energy: -71.824 Base-Backbone interact. energy: -0.003 local terms energy: -77.695541 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -21.805 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: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -255.147231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.147231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.147231 (E_RNA) where: Base-Base interactions energy: -174.209 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.666 local terms energy: -80.271916 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -252.910221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.910221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.910221 (E_RNA) where: Base-Base interactions energy: -177.397 where: short stacking energy: -66.186 Base-Backbone interact. energy: -0.001 local terms energy: -75.512151 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -239.880079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.880079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.880079 (E_RNA) where: Base-Base interactions energy: -163.893 where: short stacking energy: -63.626 Base-Backbone interact. energy: 0.034 local terms energy: -76.021308 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -18.550 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -219.559776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.559776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.559776 (E_RNA) where: Base-Base interactions energy: -153.115 where: short stacking energy: -58.976 Base-Backbone interact. energy: -0.259 local terms energy: -66.186316 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -101.304325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.304325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.304325 (E_RNA) where: Base-Base interactions energy: -42.130 where: short stacking energy: -30.315 Base-Backbone interact. energy: -1.703 local terms energy: -57.470512 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -84.040272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.040272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.040272 (E_RNA) where: Base-Base interactions energy: -39.657 where: short stacking energy: -16.014 Base-Backbone interact. energy: -0.766 local terms energy: -43.617259 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: 2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -268.526474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.526474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.526474 (E_RNA) where: Base-Base interactions energy: -183.416 where: short stacking energy: -67.309 Base-Backbone interact. energy: -0.002 local terms energy: -85.108554 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -267.488252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.488252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.488252 (E_RNA) where: Base-Base interactions energy: -182.463 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.003 local terms energy: -85.022352 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.392 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -258.440380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.440380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.440380 (E_RNA) where: Base-Base interactions energy: -177.551 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.090 local terms energy: -80.799161 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -257.560346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.560346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.560346 (E_RNA) where: Base-Base interactions energy: -177.426 where: short stacking energy: -68.985 Base-Backbone interact. energy: 0.154 local terms energy: -80.288630 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -262.516625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.516625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.516625 (E_RNA) where: Base-Base interactions energy: -183.475 where: short stacking energy: -72.946 Base-Backbone interact. energy: -0.001 local terms energy: -79.041271 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -257.625532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.625532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.625532 (E_RNA) where: Base-Base interactions energy: -188.767 where: short stacking energy: -77.505 Base-Backbone interact. energy: -0.091 local terms energy: -68.767483 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -11.461 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -250.389786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.389786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.389786 (E_RNA) where: Base-Base interactions energy: -174.333 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.356 local terms energy: -75.700784 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -9.264 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -217.189841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.189841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.189841 (E_RNA) where: Base-Base interactions energy: -145.678 where: short stacking energy: -55.815 Base-Backbone interact. energy: -0.248 local terms energy: -71.263099 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -111.051161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.051161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.051161 (E_RNA) where: Base-Base interactions energy: -47.409 where: short stacking energy: -33.932 Base-Backbone interact. energy: 0.714 local terms energy: -64.355808 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -86.805322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.805322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.805322 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -34.735 Base-Backbone interact. energy: -1.146 local terms energy: -51.189698 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -266.923789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.923789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.923789 (E_RNA) where: Base-Base interactions energy: -180.857 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.086 local terms energy: -85.980515 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -24.544 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -270.651117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.651117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.651117 (E_RNA) where: Base-Base interactions energy: -189.396 where: short stacking energy: -75.916 Base-Backbone interact. energy: -0.000 local terms energy: -81.255186 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -268.224876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.224876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.224876 (E_RNA) where: Base-Base interactions energy: -183.391 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.002 local terms energy: -84.832468 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -23.404 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -258.085809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.085809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.085809 (E_RNA) where: Base-Base interactions energy: -179.185 where: short stacking energy: -73.621 Base-Backbone interact. energy: -0.633 local terms energy: -78.267101 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -248.366061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.366061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.366061 (E_RNA) where: Base-Base interactions energy: -170.159 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.019 local terms energy: -78.187970 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -239.516742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.516742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.516742 (E_RNA) where: Base-Base interactions energy: -169.674 where: short stacking energy: -63.929 Base-Backbone interact. energy: -0.104 local terms energy: -69.739151 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -246.237079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.237079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.237079 (E_RNA) where: Base-Base interactions energy: -165.092 where: short stacking energy: -70.526 Base-Backbone interact. energy: -0.280 local terms energy: -80.865007 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -194.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.144343 (E_RNA) where: Base-Base interactions energy: -133.120 where: short stacking energy: -57.703 Base-Backbone interact. energy: -0.289 local terms energy: -60.735274 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -94.842635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.842635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.842635 (E_RNA) where: Base-Base interactions energy: -32.905 where: short stacking energy: -32.905 Base-Backbone interact. energy: 0.973 local terms energy: -62.910560 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -7.513 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -74.672858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.672858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.672858 (E_RNA) where: Base-Base interactions energy: -26.102 where: short stacking energy: -17.541 Base-Backbone interact. energy: -0.133 local terms energy: -48.437863 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -272.208261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.208261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.208261 (E_RNA) where: Base-Base interactions energy: -188.478 where: short stacking energy: -76.092 Base-Backbone interact. energy: -0.095 local terms energy: -83.634638 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -263.794453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.794453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.794453 (E_RNA) where: Base-Base interactions energy: -187.304 where: short stacking energy: -73.608 Base-Backbone interact. energy: -0.005 local terms energy: -76.485601 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -22.769 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: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -256.551269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.551269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.551269 (E_RNA) where: Base-Base interactions energy: -169.551 where: short stacking energy: -73.680 Base-Backbone interact. energy: 0.028 local terms energy: -87.028527 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -13.612 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: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -259.004030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.004030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.004030 (E_RNA) where: Base-Base interactions energy: -180.329 where: short stacking energy: -74.831 Base-Backbone interact. energy: -0.031 local terms energy: -78.643402 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -23.518 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -245.802874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.802874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.802874 (E_RNA) where: Base-Base interactions energy: -174.917 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.090 local terms energy: -70.795643 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -252.755153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.755153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.755153 (E_RNA) where: Base-Base interactions energy: -179.570 where: short stacking energy: -70.597 Base-Backbone interact. energy: -0.001 local terms energy: -73.183712 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -229.356774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.356774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.356774 (E_RNA) where: Base-Base interactions energy: -162.677 where: short stacking energy: -55.222 Base-Backbone interact. energy: 0.308 local terms energy: -66.988254 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -8.947 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -194.475009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.475009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.475009 (E_RNA) where: Base-Base interactions energy: -134.881 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.616 local terms energy: -58.978319 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -9.395 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: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -84.894715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.894715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.894715 (E_RNA) where: Base-Base interactions energy: -28.575 where: short stacking energy: -21.589 Base-Backbone interact. energy: -0.014 local terms energy: -56.305577 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -73.024850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.024850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.024850 (E_RNA) where: Base-Base interactions energy: -22.376 where: short stacking energy: -16.955 Base-Backbone interact. energy: -0.240 local terms energy: -50.408526 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: 0.395 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -271.381103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.381103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.381103 (E_RNA) where: Base-Base interactions energy: -186.599 where: short stacking energy: -73.339 Base-Backbone interact. energy: -0.008 local terms energy: -84.774036 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -267.950464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.950464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.950464 (E_RNA) where: Base-Base interactions energy: -185.520 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.281 local terms energy: -82.149509 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -263.869736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.869736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.869736 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.056 local terms energy: -81.090359 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -256.771895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.771895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.771895 (E_RNA) where: Base-Base interactions energy: -176.977 where: short stacking energy: -72.287 Base-Backbone interact. energy: -0.002 local terms energy: -79.792637 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -256.642415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.642415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.642415 (E_RNA) where: Base-Base interactions energy: -174.808 where: short stacking energy: -70.477 Base-Backbone interact. energy: -0.193 local terms energy: -81.641875 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -254.522137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.522137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.522137 (E_RNA) where: Base-Base interactions energy: -177.469 where: short stacking energy: -69.566 Base-Backbone interact. energy: 0.741 local terms energy: -77.794494 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.220 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -248.120252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.120252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.120252 (E_RNA) where: Base-Base interactions energy: -172.962 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.186 local terms energy: -74.972980 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -210.527858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.527858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.527858 (E_RNA) where: Base-Base interactions energy: -138.794 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.090 local terms energy: -71.643554 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -79.614968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.614968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.614968 (E_RNA) where: Base-Base interactions energy: -26.178 where: short stacking energy: -24.470 Base-Backbone interact. energy: -0.041 local terms energy: -53.396168 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -89.873090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.873090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.873090 (E_RNA) where: Base-Base interactions energy: -42.286 where: short stacking energy: -26.644 Base-Backbone interact. energy: -0.076 local terms energy: -47.511081 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: 4.623 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -268.114844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.114844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.114844 (E_RNA) where: Base-Base interactions energy: -186.152 where: short stacking energy: -73.270 Base-Backbone interact. energy: 0.149 local terms energy: -82.111978 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -20.267 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -268.614339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.614339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.614339 (E_RNA) where: Base-Base interactions energy: -187.554 where: short stacking energy: -74.018 Base-Backbone interact. energy: 2.127 local terms energy: -83.188090 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -267.295544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.295544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.295544 (E_RNA) where: Base-Base interactions energy: -187.973 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.049 local terms energy: -79.273313 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -21.449 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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -260.185207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.185207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.185207 (E_RNA) where: Base-Base interactions energy: -176.412 where: short stacking energy: -76.397 Base-Backbone interact. energy: -0.009 local terms energy: -83.764790 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -250.726571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.726571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.726571 (E_RNA) where: Base-Base interactions energy: -177.102 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.013 local terms energy: -73.611774 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -242.474692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.474692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.474692 (E_RNA) where: Base-Base interactions energy: -175.392 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.309 local terms energy: -66.773756 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -243.159283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.159283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.159283 (E_RNA) where: Base-Base interactions energy: -166.468 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.001 local terms energy: -76.690933 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -20.705 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: 185 Temperature: 1.250000 Total energy: -219.907835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.907835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.907835 (E_RNA) where: Base-Base interactions energy: -148.964 where: short stacking energy: -59.131 Base-Backbone interact. energy: -0.002 local terms energy: -70.941741 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -85.770555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.770555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.770555 (E_RNA) where: Base-Base interactions energy: -35.139 where: short stacking energy: -35.139 Base-Backbone interact. energy: -0.030 local terms energy: -50.602205 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -10.914 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -80.697784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.697784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.697784 (E_RNA) where: Base-Base interactions energy: -22.419 where: short stacking energy: -22.419 Base-Backbone interact. energy: -1.130 local terms energy: -57.147984 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -2.831 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: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -271.776744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.776744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.776744 (E_RNA) where: Base-Base interactions energy: -186.164 where: short stacking energy: -75.263 Base-Backbone interact. energy: -0.046 local terms energy: -85.566126 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -263.825080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.825080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.825080 (E_RNA) where: Base-Base interactions energy: -181.262 where: short stacking energy: -73.532 Base-Backbone interact. energy: 1.251 local terms energy: -83.814290 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -21.535 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: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -261.994232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.994232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.994232 (E_RNA) where: Base-Base interactions energy: -182.919 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.149 local terms energy: -78.926448 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -258.853992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.853992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.853992 (E_RNA) where: Base-Base interactions energy: -182.298 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.082 local terms energy: -76.474488 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -23.117 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: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -252.723719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.723719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.723719 (E_RNA) where: Base-Base interactions energy: -175.326 where: short stacking energy: -65.964 Base-Backbone interact. energy: -0.023 local terms energy: -77.375165 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -241.271754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.271754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.271754 (E_RNA) where: Base-Base interactions energy: -160.424 where: short stacking energy: -59.286 Base-Backbone interact. energy: -0.844 local terms energy: -80.002830 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -245.048537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.048537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.048537 (E_RNA) where: Base-Base interactions energy: -170.470 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.203 local terms energy: -74.375863 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -223.775809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.775809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.775809 (E_RNA) where: Base-Base interactions energy: -145.873 where: short stacking energy: -58.948 Base-Backbone interact. energy: -0.008 local terms energy: -77.894727 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -95.207646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.207646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.207646 (E_RNA) where: Base-Base interactions energy: -43.079 where: short stacking energy: -34.273 Base-Backbone interact. energy: -0.360 local terms energy: -51.769390 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -77.773541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.773541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.773541 (E_RNA) where: Base-Base interactions energy: -30.485 where: short stacking energy: -27.077 Base-Backbone interact. energy: -0.238 local terms energy: -47.050737 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -269.297586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.297586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.297586 (E_RNA) where: Base-Base interactions energy: -184.864 where: short stacking energy: -74.285 Base-Backbone interact. energy: -0.002 local terms energy: -84.430986 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -263.840378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.840378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.840378 (E_RNA) where: Base-Base interactions energy: -182.028 where: short stacking energy: -71.827 Base-Backbone interact. energy: -0.219 local terms energy: -81.592598 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -20.247 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: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -254.679755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.679755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.679755 (E_RNA) where: Base-Base interactions energy: -179.322 where: short stacking energy: -67.315 Base-Backbone interact. energy: 1.770 local terms energy: -77.127594 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -22.087 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -254.917438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.917438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.917438 (E_RNA) where: Base-Base interactions energy: -176.575 where: short stacking energy: -66.960 Base-Backbone interact. energy: -0.009 local terms energy: -78.333013 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -256.216207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.216207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.216207 (E_RNA) where: Base-Base interactions energy: -177.866 where: short stacking energy: -71.721 Base-Backbone interact. energy: -0.402 local terms energy: -77.948174 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -249.767616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.767616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.767616 (E_RNA) where: Base-Base interactions energy: -181.141 where: short stacking energy: -73.394 Base-Backbone interact. energy: -0.029 local terms energy: -68.597152 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -9.623 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: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -235.274922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.274922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.274922 (E_RNA) where: Base-Base interactions energy: -159.122 where: short stacking energy: -63.719 Base-Backbone interact. energy: -0.048 local terms energy: -76.104854 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -235.290452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.290452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.290452 (E_RNA) where: Base-Base interactions energy: -162.576 where: short stacking energy: -67.516 Base-Backbone interact. energy: -0.054 local terms energy: -72.660494 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -21.810 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -93.267288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.267288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.267288 (E_RNA) where: Base-Base interactions energy: -41.934 where: short stacking energy: -24.610 Base-Backbone interact. energy: -0.251 local terms energy: -51.082258 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -6.966 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: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -72.243390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.243390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.243390 (E_RNA) where: Base-Base interactions energy: -19.677 where: short stacking energy: -15.844 Base-Backbone interact. energy: -0.176 local terms energy: -52.390474 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -10.142 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -271.903899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.903899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.903899 (E_RNA) where: Base-Base interactions energy: -192.158 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.317 local terms energy: -79.429205 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -266.222637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.222637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.222637 (E_RNA) where: Base-Base interactions energy: -183.006 where: short stacking energy: -73.943 Base-Backbone interact. energy: -0.655 local terms energy: -82.561175 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -266.752360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.752360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.752360 (E_RNA) where: Base-Base interactions energy: -189.769 where: short stacking energy: -79.654 Base-Backbone interact. energy: -0.128 local terms energy: -76.855297 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -259.967641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.967641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.967641 (E_RNA) where: Base-Base interactions energy: -182.605 where: short stacking energy: -76.254 Base-Backbone interact. energy: -0.001 local terms energy: -77.361459 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -251.925672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.925672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.925672 (E_RNA) where: Base-Base interactions energy: -185.138 where: short stacking energy: -73.092 Base-Backbone interact. energy: -0.141 local terms energy: -66.646077 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -2.244 tors. eta vs tors. theta energy: -23.179 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -256.565962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.565962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.565962 (E_RNA) where: Base-Base interactions energy: -174.680 where: short stacking energy: -71.651 Base-Backbone interact. energy: -0.100 local terms energy: -81.785182 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -248.832309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.832309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.832309 (E_RNA) where: Base-Base interactions energy: -176.000 where: short stacking energy: -68.999 Base-Backbone interact. energy: -0.005 local terms energy: -72.827058 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -211.813782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.813782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.813782 (E_RNA) where: Base-Base interactions energy: -151.957 where: short stacking energy: -56.602 Base-Backbone interact. energy: -0.677 local terms energy: -59.179950 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -13.402 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -87.224770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.224770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.224770 (E_RNA) where: Base-Base interactions energy: -34.299 where: short stacking energy: -31.403 Base-Backbone interact. energy: -0.027 local terms energy: -52.898927 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -1.349 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: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -95.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.267368 (E_RNA) where: Base-Base interactions energy: -47.387 where: short stacking energy: -42.688 Base-Backbone interact. energy: 0.153 local terms energy: -48.034098 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -7.148 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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -272.118930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.118930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.118930 (E_RNA) where: Base-Base interactions energy: -185.572 where: short stacking energy: -75.341 Base-Backbone interact. energy: -0.000 local terms energy: -86.546146 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -259.747976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.747976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.747976 (E_RNA) where: Base-Base interactions energy: -173.405 where: short stacking energy: -76.395 Base-Backbone interact. energy: -0.021 local terms energy: -86.321454 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -14.721 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -261.996245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.996245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.996245 (E_RNA) where: Base-Base interactions energy: -183.269 where: short stacking energy: -71.322 Base-Backbone interact. energy: -0.030 local terms energy: -78.697293 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -250.178767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.178767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.178767 (E_RNA) where: Base-Base interactions energy: -177.791 where: short stacking energy: -71.713 Base-Backbone interact. energy: -0.055 local terms energy: -72.333157 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -271.337196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.337196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.337196 (E_RNA) where: Base-Base interactions energy: -186.114 where: short stacking energy: -75.666 Base-Backbone interact. energy: -0.079 local terms energy: -85.143633 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -247.953582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.953582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.953582 (E_RNA) where: Base-Base interactions energy: -174.327 where: short stacking energy: -66.877 Base-Backbone interact. energy: -0.090 local terms energy: -73.536529 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -232.518399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.518399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.518399 (E_RNA) where: Base-Base interactions energy: -165.595 where: short stacking energy: -64.050 Base-Backbone interact. energy: -0.002 local terms energy: -66.920925 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -226.485209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.485209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.485209 (E_RNA) where: Base-Base interactions energy: -157.705 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.078 local terms energy: -68.701481 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -16.685 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: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -82.491550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.491550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.491550 (E_RNA) where: Base-Base interactions energy: -25.659 where: short stacking energy: -25.659 Base-Backbone interact. energy: 0.560 local terms energy: -57.392626 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -86.762295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.762295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.762295 (E_RNA) where: Base-Base interactions energy: -33.940 where: short stacking energy: -33.940 Base-Backbone interact. energy: -0.006 local terms energy: -52.816727 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -269.018994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.018994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.018994 (E_RNA) where: Base-Base interactions energy: -183.363 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.066 local terms energy: -85.589748 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -259.796371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.796371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.796371 (E_RNA) where: Base-Base interactions energy: -182.986 where: short stacking energy: -70.142 Base-Backbone interact. energy: -0.055 local terms energy: -76.755081 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -265.773460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.773460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.773460 (E_RNA) where: Base-Base interactions energy: -187.807 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.001 local terms energy: -77.965495 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -258.332972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.332972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.332972 (E_RNA) where: Base-Base interactions energy: -176.277 where: short stacking energy: -73.849 Base-Backbone interact. energy: 2.293 local terms energy: -84.349423 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -9.320 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -265.377835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.377835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.377835 (E_RNA) where: Base-Base interactions energy: -187.245 where: short stacking energy: -77.325 Base-Backbone interact. energy: 0.289 local terms energy: -78.421885 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -247.915727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.915727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.915727 (E_RNA) where: Base-Base interactions energy: -180.262 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.087 local terms energy: -67.566576 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -8.292 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -21.127 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: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -249.756768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.756768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.756768 (E_RNA) where: Base-Base interactions energy: -172.856 where: short stacking energy: -70.967 Base-Backbone interact. energy: -0.001 local terms energy: -76.899566 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -10.468 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -230.544161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.544161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.544161 (E_RNA) where: Base-Base interactions energy: -161.350 where: short stacking energy: -60.218 Base-Backbone interact. energy: -0.166 local terms energy: -69.028550 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -19.482 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: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -80.539316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.539316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.539316 (E_RNA) where: Base-Base interactions energy: -43.222 where: short stacking energy: -28.619 Base-Backbone interact. energy: -0.021 local terms energy: -37.295579 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -1.206 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -85.901928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.901928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.901928 (E_RNA) where: Base-Base interactions energy: -46.843 where: short stacking energy: -22.498 Base-Backbone interact. energy: 0.760 local terms energy: -39.818122 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -266.154916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.154916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.154916 (E_RNA) where: Base-Base interactions energy: -183.901 where: short stacking energy: -68.875 Base-Backbone interact. energy: -0.076 local terms energy: -82.178255 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -23.894 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -269.255501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.255501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.255501 (E_RNA) where: Base-Base interactions energy: -185.914 where: short stacking energy: -75.972 Base-Backbone interact. energy: -0.099 local terms energy: -83.242201 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -266.342630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.342630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.342630 (E_RNA) where: Base-Base interactions energy: -187.693 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.015 local terms energy: -78.635004 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -262.702579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.702579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.702579 (E_RNA) where: Base-Base interactions energy: -180.277 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.054 local terms energy: -82.372262 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -20.748 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -263.694327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.694327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.694327 (E_RNA) where: Base-Base interactions energy: -180.023 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.554 local terms energy: -83.117675 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -242.220866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.220866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.220866 (E_RNA) where: Base-Base interactions energy: -178.508 where: short stacking energy: -70.797 Base-Backbone interact. energy: -0.015 local terms energy: -63.697814 where: bonds (distance) C4'-P energy: -8.181 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -212.183856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.183856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.183856 (E_RNA) where: Base-Base interactions energy: -139.642 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.019 local terms energy: -72.522965 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -16.983 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: 191 Temperature: 1.250000 Total energy: -220.629129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.629129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.629129 (E_RNA) where: Base-Base interactions energy: -154.728 where: short stacking energy: -61.832 Base-Backbone interact. energy: -0.056 local terms energy: -65.844847 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -16.730 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: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -80.634090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.634090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.634090 (E_RNA) where: Base-Base interactions energy: -32.828 where: short stacking energy: -28.896 Base-Backbone interact. energy: 0.454 local terms energy: -48.260094 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -77.727952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.727952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.727952 (E_RNA) where: Base-Base interactions energy: -33.390 where: short stacking energy: -20.382 Base-Backbone interact. energy: -0.190 local terms energy: -44.148204 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -269.631316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.631316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.631316 (E_RNA) where: Base-Base interactions energy: -189.388 where: short stacking energy: -75.369 Base-Backbone interact. energy: -0.227 local terms energy: -80.016928 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -21.710 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -268.844627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.844627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.844627 (E_RNA) where: Base-Base interactions energy: -194.113 where: short stacking energy: -80.621 Base-Backbone interact. energy: -0.001 local terms energy: -74.730693 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -262.240439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.240439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.240439 (E_RNA) where: Base-Base interactions energy: -184.415 where: short stacking energy: -74.526 Base-Backbone interact. energy: -0.248 local terms energy: -77.577128 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -258.530947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.530947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.530947 (E_RNA) where: Base-Base interactions energy: -175.683 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.100 local terms energy: -82.747613 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -240.345749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.345749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.345749 (E_RNA) where: Base-Base interactions energy: -161.673 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.009 local terms energy: -78.663296 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -242.964555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.964555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.964555 (E_RNA) where: Base-Base interactions energy: -173.559 where: short stacking energy: -73.328 Base-Backbone interact. energy: -0.005 local terms energy: -69.400843 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -22.477 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -252.189385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.189385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.189385 (E_RNA) where: Base-Base interactions energy: -179.337 where: short stacking energy: -67.188 Base-Backbone interact. energy: -0.002 local terms energy: -72.850165 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -242.120760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.120760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.120760 (E_RNA) where: Base-Base interactions energy: -168.677 where: short stacking energy: -68.733 Base-Backbone interact. energy: -0.006 local terms energy: -73.438045 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -84.865103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.865103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.865103 (E_RNA) where: Base-Base interactions energy: -35.102 where: short stacking energy: -25.021 Base-Backbone interact. energy: -0.104 local terms energy: -49.659067 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -87.937046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.937046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.937046 (E_RNA) where: Base-Base interactions energy: -28.014 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.058 local terms energy: -59.864319 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -5.931 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -268.870782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.870782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.870782 (E_RNA) where: Base-Base interactions energy: -187.123 where: short stacking energy: -77.173 Base-Backbone interact. energy: -0.002 local terms energy: -81.745257 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -23.559 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: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -265.607484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.607484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.607484 (E_RNA) where: Base-Base interactions energy: -188.499 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.003 local terms energy: -77.104856 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -264.973504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.973504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.973504 (E_RNA) where: Base-Base interactions energy: -181.109 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.002 local terms energy: -83.862459 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -22.582 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -253.888482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.888482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.888482 (E_RNA) where: Base-Base interactions energy: -170.624 where: short stacking energy: -66.715 Base-Backbone interact. energy: -0.502 local terms energy: -82.762999 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -239.870034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.870034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.870034 (E_RNA) where: Base-Base interactions energy: -167.332 where: short stacking energy: -75.380 Base-Backbone interact. energy: -0.001 local terms energy: -72.536357 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -19.346 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -260.439469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.439469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.439469 (E_RNA) where: Base-Base interactions energy: -179.570 where: short stacking energy: -71.329 Base-Backbone interact. energy: -0.001 local terms energy: -80.867917 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -231.792301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.792301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.792301 (E_RNA) where: Base-Base interactions energy: -162.931 where: short stacking energy: -57.154 Base-Backbone interact. energy: 0.000 local terms energy: -68.861736 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -235.577864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.577864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.577864 (E_RNA) where: Base-Base interactions energy: -173.022 where: short stacking energy: -68.950 Base-Backbone interact. energy: -0.105 local terms energy: -62.450823 where: bonds (distance) C4'-P energy: -6.227 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -82.654140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.654140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.654140 (E_RNA) where: Base-Base interactions energy: -25.007 where: short stacking energy: -25.007 Base-Backbone interact. energy: -0.112 local terms energy: -57.535478 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -79.321018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.321018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.321018 (E_RNA) where: Base-Base interactions energy: -28.296 where: short stacking energy: -24.058 Base-Backbone interact. energy: -0.401 local terms energy: -50.624297 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: 0.736 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: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -270.124932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.124932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.124932 (E_RNA) where: Base-Base interactions energy: -184.679 where: short stacking energy: -76.481 Base-Backbone interact. energy: 0.087 local terms energy: -85.532108 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -264.683301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.683301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.683301 (E_RNA) where: Base-Base interactions energy: -184.587 where: short stacking energy: -73.197 Base-Backbone interact. energy: -0.121 local terms energy: -79.975779 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -261.204154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.204154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.204154 (E_RNA) where: Base-Base interactions energy: -179.045 where: short stacking energy: -70.559 Base-Backbone interact. energy: -0.031 local terms energy: -82.127480 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -22.339 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -259.594968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.594968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.594968 (E_RNA) where: Base-Base interactions energy: -180.620 where: short stacking energy: -69.293 Base-Backbone interact. energy: -0.077 local terms energy: -78.898113 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -22.543 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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -252.770861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.770861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.770861 (E_RNA) where: Base-Base interactions energy: -176.529 where: short stacking energy: -67.746 Base-Backbone interact. energy: -0.001 local terms energy: -76.240848 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -246.017073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.017073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.017073 (E_RNA) where: Base-Base interactions energy: -179.451 where: short stacking energy: -72.403 Base-Backbone interact. energy: -0.002 local terms energy: -66.564604 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -8.398 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -21.477 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -220.783790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.783790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.783790 (E_RNA) where: Base-Base interactions energy: -158.001 where: short stacking energy: -57.535 Base-Backbone interact. energy: -0.415 local terms energy: -62.367587 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -216.106431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.106431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.106431 (E_RNA) where: Base-Base interactions energy: -152.386 where: short stacking energy: -63.737 Base-Backbone interact. energy: -0.087 local terms energy: -63.633260 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -8.528 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -77.863795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.863795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.863795 (E_RNA) where: Base-Base interactions energy: -31.263 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.202 local terms energy: -46.399517 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -3.118 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -74.064467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.064467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.064467 (E_RNA) where: Base-Base interactions energy: -28.530 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.168 local terms energy: -45.366744 where: bonds (distance) C4'-P energy: -7.502 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -266.065581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.065581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.065581 (E_RNA) where: Base-Base interactions energy: -188.142 where: short stacking energy: -75.889 Base-Backbone interact. energy: -0.102 local terms energy: -77.821437 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -263.519889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.519889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.519889 (E_RNA) where: Base-Base interactions energy: -178.794 where: short stacking energy: -72.450 Base-Backbone interact. energy: 0.300 local terms energy: -85.026069 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -22.535 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: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -264.084069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.084069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.084069 (E_RNA) where: Base-Base interactions energy: -179.181 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.001 local terms energy: -84.901777 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -262.589521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.589521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.589521 (E_RNA) where: Base-Base interactions energy: -185.555 where: short stacking energy: -77.853 Base-Backbone interact. energy: -0.001 local terms energy: -77.033350 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -254.425414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.425414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.425414 (E_RNA) where: Base-Base interactions energy: -183.530 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.217 local terms energy: -70.678847 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -251.450297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.450297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.450297 (E_RNA) where: Base-Base interactions energy: -169.744 where: short stacking energy: -64.007 Base-Backbone interact. energy: -0.287 local terms energy: -81.418897 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -234.703269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.703269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.703269 (E_RNA) where: Base-Base interactions energy: -159.749 where: short stacking energy: -56.821 Base-Backbone interact. energy: -0.019 local terms energy: -74.934700 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -243.432232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.432232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.432232 (E_RNA) where: Base-Base interactions energy: -172.129 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.002 local terms energy: -71.301560 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -90.630684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.630684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.630684 (E_RNA) where: Base-Base interactions energy: -28.907 where: short stacking energy: -28.907 Base-Backbone interact. energy: -0.034 local terms energy: -61.689470 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -75.186873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.186873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.186873 (E_RNA) where: Base-Base interactions energy: -34.461 where: short stacking energy: -18.442 Base-Backbone interact. energy: -0.183 local terms energy: -40.542362 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -4.911 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -0.472 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -273.410483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.410483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.410483 (E_RNA) where: Base-Base interactions energy: -190.382 where: short stacking energy: -79.592 Base-Backbone interact. energy: -0.056 local terms energy: -82.972869 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -21.764 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -263.554313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.554313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.554313 (E_RNA) where: Base-Base interactions energy: -180.906 where: short stacking energy: -69.862 Base-Backbone interact. energy: -0.108 local terms energy: -82.540530 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -261.310970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.310970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.310970 (E_RNA) where: Base-Base interactions energy: -183.327 where: short stacking energy: -69.186 Base-Backbone interact. energy: -0.147 local terms energy: -77.836404 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -257.484536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.484536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.484536 (E_RNA) where: Base-Base interactions energy: -175.737 where: short stacking energy: -68.564 Base-Backbone interact. energy: 1.083 local terms energy: -82.830647 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -254.802558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.802558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.802558 (E_RNA) where: Base-Base interactions energy: -178.883 where: short stacking energy: -73.709 Base-Backbone interact. energy: -0.260 local terms energy: -75.659633 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -235.226049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.226049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.226049 (E_RNA) where: Base-Base interactions energy: -161.480 where: short stacking energy: -64.782 Base-Backbone interact. energy: -0.015 local terms energy: -73.731528 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -248.774296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.774296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.774296 (E_RNA) where: Base-Base interactions energy: -173.365 where: short stacking energy: -61.376 Base-Backbone interact. energy: -0.001 local terms energy: -75.408456 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -244.747697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.747697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.747697 (E_RNA) where: Base-Base interactions energy: -168.368 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.074 local terms energy: -76.305734 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -80.018739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.018739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.018739 (E_RNA) where: Base-Base interactions energy: -21.217 where: short stacking energy: -14.940 Base-Backbone interact. energy: -0.008 local terms energy: -58.794182 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -7.316 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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -79.901245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.901245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.901245 (E_RNA) where: Base-Base interactions energy: -28.945 where: short stacking energy: -19.857 Base-Backbone interact. energy: 0.217 local terms energy: -51.173544 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: 0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -270.336832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.336832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.336832 (E_RNA) where: Base-Base interactions energy: -191.218 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.000 local terms energy: -79.118578 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -7.036 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -266.827445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.827445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.827445 (E_RNA) where: Base-Base interactions energy: -187.224 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.000 local terms energy: -79.602874 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -261.741861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.741861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.741861 (E_RNA) where: Base-Base interactions energy: -180.198 where: short stacking energy: -64.345 Base-Backbone interact. energy: -0.192 local terms energy: -81.352203 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -259.121206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.121206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.121206 (E_RNA) where: Base-Base interactions energy: -182.118 where: short stacking energy: -75.078 Base-Backbone interact. energy: -0.555 local terms energy: -76.448884 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -236.265106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.265106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.265106 (E_RNA) where: Base-Base interactions energy: -170.967 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.010 local terms energy: -65.288226 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -20.770 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: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -246.609475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.609475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.609475 (E_RNA) where: Base-Base interactions energy: -176.901 where: short stacking energy: -68.437 Base-Backbone interact. energy: -0.003 local terms energy: -69.705464 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -257.835583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.835583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.835583 (E_RNA) where: Base-Base interactions energy: -179.008 where: short stacking energy: -68.535 Base-Backbone interact. energy: -0.001 local terms energy: -78.827207 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -229.596114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.596114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.596114 (E_RNA) where: Base-Base interactions energy: -156.881 where: short stacking energy: -61.936 Base-Backbone interact. energy: -0.050 local terms energy: -72.665491 where: bonds (distance) C4'-P energy: -10.702 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -81.815295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.815295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.815295 (E_RNA) where: Base-Base interactions energy: -24.696 where: short stacking energy: -24.506 Base-Backbone interact. energy: -0.263 local terms energy: -56.856264 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -3.518 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: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -77.718783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.718783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.718783 (E_RNA) where: Base-Base interactions energy: -28.814 where: short stacking energy: -28.814 Base-Backbone interact. energy: -0.024 local terms energy: -48.880254 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -263.217724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.217724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.217724 (E_RNA) where: Base-Base interactions energy: -178.659 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.115 local terms energy: -84.443668 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -267.326511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.326511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.326511 (E_RNA) where: Base-Base interactions energy: -186.415 where: short stacking energy: -77.502 Base-Backbone interact. energy: -0.001 local terms energy: -80.910715 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -264.992302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.992302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.992302 (E_RNA) where: Base-Base interactions energy: -185.829 where: short stacking energy: -72.244 Base-Backbone interact. energy: -0.030 local terms energy: -79.133174 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -255.998703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.998703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.998703 (E_RNA) where: Base-Base interactions energy: -180.056 where: short stacking energy: -69.271 Base-Backbone interact. energy: -0.103 local terms energy: -75.840037 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -23.249 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -256.058629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.058629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.058629 (E_RNA) where: Base-Base interactions energy: -178.705 where: short stacking energy: -71.709 Base-Backbone interact. energy: 0.205 local terms energy: -77.558279 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -226.339190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.339190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.339190 (E_RNA) where: Base-Base interactions energy: -155.525 where: short stacking energy: -64.364 Base-Backbone interact. energy: 2.396 local terms energy: -73.210685 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -246.839241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.839241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.839241 (E_RNA) where: Base-Base interactions energy: -172.704 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.006 local terms energy: -74.129206 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -239.610820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.610820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.610820 (E_RNA) where: Base-Base interactions energy: -166.128 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.001 local terms energy: -73.481943 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -97.258377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.258377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.258377 (E_RNA) where: Base-Base interactions energy: -38.966 where: short stacking energy: -38.966 Base-Backbone interact. energy: -0.015 local terms energy: -58.277698 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -74.703702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.703702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.703702 (E_RNA) where: Base-Base interactions energy: -24.102 where: short stacking energy: -23.975 Base-Backbone interact. energy: 1.355 local terms energy: -51.956068 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -269.170146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.170146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.170146 (E_RNA) where: Base-Base interactions energy: -191.891 where: short stacking energy: -77.732 Base-Backbone interact. energy: -0.092 local terms energy: -77.187393 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -266.225076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.225076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.225076 (E_RNA) where: Base-Base interactions energy: -187.110 where: short stacking energy: -80.057 Base-Backbone interact. energy: -0.299 local terms energy: -78.816173 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -263.065967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.065967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.065967 (E_RNA) where: Base-Base interactions energy: -190.309 where: short stacking energy: -77.174 Base-Backbone interact. energy: -0.001 local terms energy: -72.756109 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -18.988 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -259.701330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.701330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.701330 (E_RNA) where: Base-Base interactions energy: -180.277 where: short stacking energy: -70.459 Base-Backbone interact. energy: -0.526 local terms energy: -78.897590 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -254.301793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.301793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.301793 (E_RNA) where: Base-Base interactions energy: -178.002 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.003 local terms energy: -76.296814 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -19.483 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -255.132160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.132160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.132160 (E_RNA) where: Base-Base interactions energy: -175.752 where: short stacking energy: -69.848 Base-Backbone interact. energy: -0.016 local terms energy: -79.364335 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -226.685169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.685169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.685169 (E_RNA) where: Base-Base interactions energy: -150.794 where: short stacking energy: -63.710 Base-Backbone interact. energy: -0.009 local terms energy: -75.881884 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -241.651117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.651117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.651117 (E_RNA) where: Base-Base interactions energy: -171.532 where: short stacking energy: -70.016 Base-Backbone interact. energy: -0.110 local terms energy: -70.009364 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -89.204858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.204858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.204858 (E_RNA) where: Base-Base interactions energy: -35.140 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.202 local terms energy: -53.862563 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -8.649 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -9.862 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: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -73.832762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.832762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.832762 (E_RNA) where: Base-Base interactions energy: -28.809 where: short stacking energy: -26.158 Base-Backbone interact. energy: 0.235 local terms energy: -45.258319 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: 1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -268.203675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.203675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.203675 (E_RNA) where: Base-Base interactions energy: -186.469 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.413 local terms energy: -81.322518 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -271.599836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.599836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.599836 (E_RNA) where: Base-Base interactions energy: -187.300 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.172 local terms energy: -84.127958 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -265.595014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.595014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.595014 (E_RNA) where: Base-Base interactions energy: -185.284 where: short stacking energy: -68.719 Base-Backbone interact. energy: -0.126 local terms energy: -80.185378 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -260.574480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.574480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.574480 (E_RNA) where: Base-Base interactions energy: -185.393 where: short stacking energy: -73.100 Base-Backbone interact. energy: -0.001 local terms energy: -75.180118 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -251.054279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.054279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.054279 (E_RNA) where: Base-Base interactions energy: -178.974 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.331 local terms energy: -71.749719 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -242.424004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.424004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.424004 (E_RNA) where: Base-Base interactions energy: -164.157 where: short stacking energy: -64.185 Base-Backbone interact. energy: -0.020 local terms energy: -78.246705 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -18.753 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -243.037685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.037685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.037685 (E_RNA) where: Base-Base interactions energy: -172.287 where: short stacking energy: -63.373 Base-Backbone interact. energy: -0.005 local terms energy: -70.745768 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -204.223899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.223899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.223899 (E_RNA) where: Base-Base interactions energy: -143.196 where: short stacking energy: -50.167 Base-Backbone interact. energy: -0.611 local terms energy: -60.416787 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -78.424373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.424373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.424373 (E_RNA) where: Base-Base interactions energy: -26.349 where: short stacking energy: -24.261 Base-Backbone interact. energy: -0.207 local terms energy: -51.867911 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -79.871708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.871708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.871708 (E_RNA) where: Base-Base interactions energy: -38.285 where: short stacking energy: -20.536 Base-Backbone interact. energy: -0.105 local terms energy: -41.482251 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -5.648 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -272.880485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.880485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.880485 (E_RNA) where: Base-Base interactions energy: -186.812 where: short stacking energy: -73.200 Base-Backbone interact. energy: -0.392 local terms energy: -85.675628 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -23.780 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: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -266.596118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.596118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.596118 (E_RNA) where: Base-Base interactions energy: -177.258 where: short stacking energy: -75.431 Base-Backbone interact. energy: -0.002 local terms energy: -89.336249 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -251.457552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.457552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.457552 (E_RNA) where: Base-Base interactions energy: -179.610 where: short stacking energy: -70.925 Base-Backbone interact. energy: -0.003 local terms energy: -71.843874 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -2.768 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -255.977667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.977667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.977667 (E_RNA) where: Base-Base interactions energy: -182.583 where: short stacking energy: -73.392 Base-Backbone interact. energy: -0.003 local terms energy: -73.390996 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -22.329 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -247.081539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.081539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.081539 (E_RNA) where: Base-Base interactions energy: -170.639 where: short stacking energy: -69.102 Base-Backbone interact. energy: -0.011 local terms energy: -76.431616 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -252.534229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.534229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.534229 (E_RNA) where: Base-Base interactions energy: -176.967 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.012 local terms energy: -75.555479 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -240.307673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.307673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.307673 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -66.338 Base-Backbone interact. energy: -0.002 local terms energy: -73.915537 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -10.663 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: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -222.070967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.070967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.070967 (E_RNA) where: Base-Base interactions energy: -158.172 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.100 local terms energy: -63.799060 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -74.728397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.728397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.728397 (E_RNA) where: Base-Base interactions energy: -24.295 where: short stacking energy: -22.756 Base-Backbone interact. energy: -0.345 local terms energy: -50.088275 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: 1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -86.233182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.233182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.233182 (E_RNA) where: Base-Base interactions energy: -42.710 where: short stacking energy: -42.710 Base-Backbone interact. energy: -0.134 local terms energy: -43.388656 where: bonds (distance) C4'-P energy: -8.481 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -268.856892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.856892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.856892 (E_RNA) where: Base-Base interactions energy: -184.426 where: short stacking energy: -72.855 Base-Backbone interact. energy: -0.006 local terms energy: -84.425396 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -263.965707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.965707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.965707 (E_RNA) where: Base-Base interactions energy: -185.231 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.001 local terms energy: -78.734361 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -263.208411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.208411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.208411 (E_RNA) where: Base-Base interactions energy: -182.025 where: short stacking energy: -68.441 Base-Backbone interact. energy: -0.576 local terms energy: -80.607835 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -255.664024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.664024 (E_RNA) where: Base-Base interactions energy: -185.809 where: short stacking energy: -72.660 Base-Backbone interact. energy: -0.067 local terms energy: -69.788017 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -251.284673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.284673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.284673 (E_RNA) where: Base-Base interactions energy: -179.824 where: short stacking energy: -68.733 Base-Backbone interact. energy: -0.010 local terms energy: -71.451447 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -237.932714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.932714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.932714 (E_RNA) where: Base-Base interactions energy: -168.553 where: short stacking energy: -64.188 Base-Backbone interact. energy: 0.985 local terms energy: -70.364306 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -19.415 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -248.089437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.089437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.089437 (E_RNA) where: Base-Base interactions energy: -174.250 where: short stacking energy: -71.776 Base-Backbone interact. energy: -0.198 local terms energy: -73.641021 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -224.128842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.128842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.128842 (E_RNA) where: Base-Base interactions energy: -146.411 where: short stacking energy: -58.056 Base-Backbone interact. energy: -0.099 local terms energy: -77.618789 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -74.555286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.555286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.555286 (E_RNA) where: Base-Base interactions energy: -22.069 where: short stacking energy: -22.069 Base-Backbone interact. energy: -0.167 local terms energy: -52.319083 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -75.221024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.221024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.221024 (E_RNA) where: Base-Base interactions energy: -29.023 where: short stacking energy: -27.758 Base-Backbone interact. energy: 2.364 local terms energy: -48.561729 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: 4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -275.511063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.511063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.511063 (E_RNA) where: Base-Base interactions energy: -191.791 where: short stacking energy: -76.813 Base-Backbone interact. energy: -0.052 local terms energy: -83.667984 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -267.163048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.163048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.163048 (E_RNA) where: Base-Base interactions energy: -184.271 where: short stacking energy: -71.810 Base-Backbone interact. energy: -0.001 local terms energy: -82.890803 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -23.040 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -266.015926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.015926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.015926 (E_RNA) where: Base-Base interactions energy: -183.385 where: short stacking energy: -72.821 Base-Backbone interact. energy: -0.446 local terms energy: -82.185110 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -23.475 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: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -257.196454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.196454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.196454 (E_RNA) where: Base-Base interactions energy: -179.341 where: short stacking energy: -70.075 Base-Backbone interact. energy: 0.674 local terms energy: -78.529203 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -257.183856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.183856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.183856 (E_RNA) where: Base-Base interactions energy: -181.286 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.034 local terms energy: -75.863773 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -23.168 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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -253.236179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.236179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.236179 (E_RNA) where: Base-Base interactions energy: -177.047 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.021 local terms energy: -76.167948 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -236.559301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.559301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.559301 (E_RNA) where: Base-Base interactions energy: -162.752 where: short stacking energy: -62.165 Base-Backbone interact. energy: -0.011 local terms energy: -73.796639 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -232.278991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.278991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.278991 (E_RNA) where: Base-Base interactions energy: -162.705 where: short stacking energy: -63.111 Base-Backbone interact. energy: -0.002 local terms energy: -69.572320 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -85.290912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.290912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.290912 (E_RNA) where: Base-Base interactions energy: -35.651 where: short stacking energy: -21.679 Base-Backbone interact. energy: -0.065 local terms energy: -49.575059 where: bonds (distance) C4'-P energy: -8.576 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -78.573613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.573613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.573613 (E_RNA) where: Base-Base interactions energy: -31.721 where: short stacking energy: -21.334 Base-Backbone interact. energy: -1.324 local terms energy: -45.527975 where: bonds (distance) C4'-P energy: -3.967 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -271.126748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.126748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.126748 (E_RNA) where: Base-Base interactions energy: -189.336 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.300 local terms energy: -81.489902 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -266.393353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.393353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.393353 (E_RNA) where: Base-Base interactions energy: -189.164 where: short stacking energy: -78.733 Base-Backbone interact. energy: -0.102 local terms energy: -77.126850 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -273.182185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.182185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.182185 (E_RNA) where: Base-Base interactions energy: -190.695 where: short stacking energy: -76.473 Base-Backbone interact. energy: -0.000 local terms energy: -82.486489 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -257.898064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.898064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.898064 (E_RNA) where: Base-Base interactions energy: -182.983 where: short stacking energy: -72.285 Base-Backbone interact. energy: -0.036 local terms energy: -74.879158 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -254.996365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.996365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.996365 (E_RNA) where: Base-Base interactions energy: -174.101 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.011 local terms energy: -80.884373 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -258.132994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.132994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.132994 (E_RNA) where: Base-Base interactions energy: -175.330 where: short stacking energy: -72.817 Base-Backbone interact. energy: -0.013 local terms energy: -82.790351 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -237.120261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.120261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.120261 (E_RNA) where: Base-Base interactions energy: -159.960 where: short stacking energy: -68.629 Base-Backbone interact. energy: -0.633 local terms energy: -76.526814 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -232.167142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.167142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.167142 (E_RNA) where: Base-Base interactions energy: -158.260 where: short stacking energy: -56.062 Base-Backbone interact. energy: -0.080 local terms energy: -73.826792 where: bonds (distance) C4'-P energy: -8.119 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -89.015805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.015805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.015805 (E_RNA) where: Base-Base interactions energy: -47.268 where: short stacking energy: -24.476 Base-Backbone interact. energy: -0.409 local terms energy: -41.338287 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: 0.462 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -75.290565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.290565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.290565 (E_RNA) where: Base-Base interactions energy: -27.217 where: short stacking energy: -17.677 Base-Backbone interact. energy: -1.478 local terms energy: -46.595112 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: 3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -275.909582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.909582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.909582 (E_RNA) where: Base-Base interactions energy: -193.378 where: short stacking energy: -79.070 Base-Backbone interact. energy: -0.084 local terms energy: -82.447405 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -262.787130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.787130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.787130 (E_RNA) where: Base-Base interactions energy: -183.203 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.072 local terms energy: -79.511743 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -24.344 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: 205 Temperature: 1.000000 Total energy: -261.201299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.201299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.201299 (E_RNA) where: Base-Base interactions energy: -183.259 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.003 local terms energy: -77.939002 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -12.928 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: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -256.524655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.524655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.524655 (E_RNA) where: Base-Base interactions energy: -181.927 where: short stacking energy: -71.982 Base-Backbone interact. energy: -0.697 local terms energy: -73.901247 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -21.502 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -255.061736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.061736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.061736 (E_RNA) where: Base-Base interactions energy: -172.084 where: short stacking energy: -71.517 Base-Backbone interact. energy: -0.675 local terms energy: -82.303346 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -256.328125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.328125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.328125 (E_RNA) where: Base-Base interactions energy: -175.516 where: short stacking energy: -68.584 Base-Backbone interact. energy: -0.169 local terms energy: -80.643471 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -19.075 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -248.356263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.356263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.356263 (E_RNA) where: Base-Base interactions energy: -178.113 where: short stacking energy: -72.503 Base-Backbone interact. energy: -0.095 local terms energy: -70.148220 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -21.492 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: 205 Temperature: 1.250000 Total energy: -213.772977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.772977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.772977 (E_RNA) where: Base-Base interactions energy: -146.713 where: short stacking energy: -52.985 Base-Backbone interact. energy: 0.657 local terms energy: -67.716587 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -80.762729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.762729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.762729 (E_RNA) where: Base-Base interactions energy: -40.269 where: short stacking energy: -28.400 Base-Backbone interact. energy: -0.093 local terms energy: -40.400810 where: bonds (distance) C4'-P energy: -10.309 bonds (distance) P-C4' energy: -8.107 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -78.784710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.784710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.784710 (E_RNA) where: Base-Base interactions energy: -28.359 where: short stacking energy: -28.359 Base-Backbone interact. energy: -0.004 local terms energy: -50.421780 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -3.710 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -271.501132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.501132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.501132 (E_RNA) where: Base-Base interactions energy: -184.472 where: short stacking energy: -78.428 Base-Backbone interact. energy: -0.198 local terms energy: -86.831124 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -266.216017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.216017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.216017 (E_RNA) where: Base-Base interactions energy: -183.561 where: short stacking energy: -74.570 Base-Backbone interact. energy: -0.003 local terms energy: -82.652401 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -261.255818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.255818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.255818 (E_RNA) where: Base-Base interactions energy: -187.231 where: short stacking energy: -78.028 Base-Backbone interact. energy: -0.292 local terms energy: -73.732531 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -20.036 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: 206 Temperature: 1.050000 Total energy: -247.991202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.991202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.991202 (E_RNA) where: Base-Base interactions energy: -167.946 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.027 local terms energy: -80.017356 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -248.259953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.259953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.259953 (E_RNA) where: Base-Base interactions energy: -171.989 where: short stacking energy: -68.656 Base-Backbone interact. energy: -0.305 local terms energy: -75.966875 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -9.106 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -246.604178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.604178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.604178 (E_RNA) where: Base-Base interactions energy: -184.728 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.002 local terms energy: -61.873741 where: bonds (distance) C4'-P energy: -6.646 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -239.059240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.059240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.059240 (E_RNA) where: Base-Base interactions energy: -163.479 where: short stacking energy: -63.736 Base-Backbone interact. energy: -0.125 local terms energy: -75.455463 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -18.604 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -203.708841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.708841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.708841 (E_RNA) where: Base-Base interactions energy: -141.394 where: short stacking energy: -57.279 Base-Backbone interact. energy: 1.550 local terms energy: -63.864839 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -85.497710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.497710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.497710 (E_RNA) where: Base-Base interactions energy: -35.150 where: short stacking energy: -24.246 Base-Backbone interact. energy: -0.143 local terms energy: -50.204874 where: bonds (distance) C4'-P energy: -8.730 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -76.033757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.033757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.033757 (E_RNA) where: Base-Base interactions energy: -22.574 where: short stacking energy: -22.574 Base-Backbone interact. energy: -0.068 local terms energy: -53.391336 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -271.017454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.017454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.017454 (E_RNA) where: Base-Base interactions energy: -187.940 where: short stacking energy: -80.449 Base-Backbone interact. energy: 0.618 local terms energy: -83.696077 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -21.118 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -272.252892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.252892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.252892 (E_RNA) where: Base-Base interactions energy: -183.495 where: short stacking energy: -76.281 Base-Backbone interact. energy: -0.002 local terms energy: -88.756269 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -263.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.093984 (E_RNA) where: Base-Base interactions energy: -184.375 where: short stacking energy: -76.594 Base-Backbone interact. energy: -0.013 local terms energy: -78.705760 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -260.527979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.527979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.527979 (E_RNA) where: Base-Base interactions energy: -181.118 where: short stacking energy: -72.193 Base-Backbone interact. energy: -0.014 local terms energy: -79.395746 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -251.913630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.913630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.913630 (E_RNA) where: Base-Base interactions energy: -173.548 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.001 local terms energy: -78.364628 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -21.031 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -247.483510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.483510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.483510 (E_RNA) where: Base-Base interactions energy: -169.586 where: short stacking energy: -63.679 Base-Backbone interact. energy: -0.561 local terms energy: -77.336624 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -250.675208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.675208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.675208 (E_RNA) where: Base-Base interactions energy: -172.600 where: short stacking energy: -64.798 Base-Backbone interact. energy: -0.092 local terms energy: -77.983771 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -88.880222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.880222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.880222 (E_RNA) where: Base-Base interactions energy: -42.524 where: short stacking energy: -41.448 Base-Backbone interact. energy: -0.121 local terms energy: -46.235411 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -7.013 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -7.683 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: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -202.333501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.333501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.333501 (E_RNA) where: Base-Base interactions energy: -137.860 where: short stacking energy: -60.272 Base-Backbone interact. energy: -0.009 local terms energy: -64.464524 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -13.968 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -83.346723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.346723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.346723 (E_RNA) where: Base-Base interactions energy: -25.409 where: short stacking energy: -22.376 Base-Backbone interact. energy: -0.231 local terms energy: -57.706572 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -271.884970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.884970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.884970 (E_RNA) where: Base-Base interactions energy: -186.954 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.164 local terms energy: -84.766264 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -11.678 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: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -270.684998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.684998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.684998 (E_RNA) where: Base-Base interactions energy: -184.522 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.648 local terms energy: -85.514474 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -260.208725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.208725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.208725 (E_RNA) where: Base-Base interactions energy: -174.660 where: short stacking energy: -66.041 Base-Backbone interact. energy: -0.105 local terms energy: -85.443392 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -260.121596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.121596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.121596 (E_RNA) where: Base-Base interactions energy: -182.301 where: short stacking energy: -71.743 Base-Backbone interact. energy: -0.018 local terms energy: -77.802393 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -256.759441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.759441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.759441 (E_RNA) where: Base-Base interactions energy: -182.926 where: short stacking energy: -69.841 Base-Backbone interact. energy: 0.044 local terms energy: -73.877536 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -7.169 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -252.335572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.335572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.335572 (E_RNA) where: Base-Base interactions energy: -179.873 where: short stacking energy: -69.035 Base-Backbone interact. energy: -0.078 local terms energy: -72.384244 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -23.503 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: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -246.811893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.811893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.811893 (E_RNA) where: Base-Base interactions energy: -175.110 where: short stacking energy: -68.998 Base-Backbone interact. energy: -0.901 local terms energy: -70.800972 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -91.869777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.869777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.869777 (E_RNA) where: Base-Base interactions energy: -36.044 where: short stacking energy: -34.339 Base-Backbone interact. energy: -0.015 local terms energy: -55.811323 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -226.621827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.621827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.621827 (E_RNA) where: Base-Base interactions energy: -163.665 where: short stacking energy: -70.107 Base-Backbone interact. energy: 0.578 local terms energy: -63.535232 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -76.650207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.650207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.650207 (E_RNA) where: Base-Base interactions energy: -34.410 where: short stacking energy: -30.557 Base-Backbone interact. energy: 2.591 local terms energy: -44.831056 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -266.685572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.685572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.685572 (E_RNA) where: Base-Base interactions energy: -183.862 where: short stacking energy: -70.585 Base-Backbone interact. energy: -0.013 local terms energy: -82.810660 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -267.634439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.634439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.634439 (E_RNA) where: Base-Base interactions energy: -184.030 where: short stacking energy: -74.995 Base-Backbone interact. energy: -0.106 local terms energy: -83.498703 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -261.125205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.125205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.125205 (E_RNA) where: Base-Base interactions energy: -183.259 where: short stacking energy: -76.952 Base-Backbone interact. energy: -0.633 local terms energy: -77.233544 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -262.020014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.020014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.020014 (E_RNA) where: Base-Base interactions energy: -179.067 where: short stacking energy: -71.490 Base-Backbone interact. energy: -0.731 local terms energy: -82.221991 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -12.192 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -255.070728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.070728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.070728 (E_RNA) where: Base-Base interactions energy: -178.465 where: short stacking energy: -71.081 Base-Backbone interact. energy: -0.107 local terms energy: -76.499140 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -21.153 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -224.146146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.146146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.146146 (E_RNA) where: Base-Base interactions energy: -157.685 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.285 local terms energy: -66.176612 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -249.865377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.865377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.865377 (E_RNA) where: Base-Base interactions energy: -169.683 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.005 local terms energy: -80.177237 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -22.775 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: 209 Temperature: 1.250000 Total energy: -236.215384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.215384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.215384 (E_RNA) where: Base-Base interactions energy: -156.078 where: short stacking energy: -60.281 Base-Backbone interact. energy: -0.272 local terms energy: -79.865598 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -21.543 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -96.541584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.541584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.541584 (E_RNA) where: Base-Base interactions energy: -51.104 where: short stacking energy: -34.239 Base-Backbone interact. energy: 2.200 local terms energy: -47.638243 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -74.637966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.637966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.637966 (E_RNA) where: Base-Base interactions energy: -26.459 where: short stacking energy: -27.497 Base-Backbone interact. energy: 0.180 local terms energy: -48.359285 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: 0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -269.888857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.888857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.888857 (E_RNA) where: Base-Base interactions energy: -187.964 where: short stacking energy: -73.897 Base-Backbone interact. energy: -0.003 local terms energy: -81.921631 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -12.340 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: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -262.689924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.689924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.689924 (E_RNA) where: Base-Base interactions energy: -185.060 where: short stacking energy: -73.683 Base-Backbone interact. energy: -0.268 local terms energy: -77.361640 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -263.067692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.067692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.067692 (E_RNA) where: Base-Base interactions energy: -182.536 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.181 local terms energy: -80.349969 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -6.409 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -261.678960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.678960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.678960 (E_RNA) where: Base-Base interactions energy: -178.107 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.000 local terms energy: -83.571338 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -254.403086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.403086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.403086 (E_RNA) where: Base-Base interactions energy: -182.871 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.050 local terms energy: -71.481963 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -240.091140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.091140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.091140 (E_RNA) where: Base-Base interactions energy: -161.616 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.021 local terms energy: -78.454902 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -202.992427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.992427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.992427 (E_RNA) where: Base-Base interactions energy: -137.864 where: short stacking energy: -55.300 Base-Backbone interact. energy: -0.105 local terms energy: -65.023426 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -240.194886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.194886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.194886 (E_RNA) where: Base-Base interactions energy: -171.205 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.122 local terms energy: -68.867047 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -18.385 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -86.922044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.922044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.922044 (E_RNA) where: Base-Base interactions energy: -29.593 where: short stacking energy: -22.828 Base-Backbone interact. energy: -0.702 local terms energy: -56.627787 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: 1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -75.785378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.785378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.785378 (E_RNA) where: Base-Base interactions energy: -28.417 where: short stacking energy: -18.831 Base-Backbone interact. energy: -0.170 local terms energy: -47.198496 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -5.745 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: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -268.192171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.192171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.192171 (E_RNA) where: Base-Base interactions energy: -185.844 where: short stacking energy: -72.022 Base-Backbone interact. energy: -0.110 local terms energy: -82.238229 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -270.609090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.609090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.609090 (E_RNA) where: Base-Base interactions energy: -184.492 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.239 local terms energy: -85.877938 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -25.294 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -249.660232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.660232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.660232 (E_RNA) where: Base-Base interactions energy: -167.684 where: short stacking energy: -67.983 Base-Backbone interact. energy: -0.052 local terms energy: -81.923565 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -21.966 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: 211 Temperature: 1.050000 Total energy: -251.605364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.605364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.605364 (E_RNA) where: Base-Base interactions energy: -176.288 where: short stacking energy: -68.713 Base-Backbone interact. energy: -0.008 local terms energy: -75.308924 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -253.424516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.424516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.424516 (E_RNA) where: Base-Base interactions energy: -170.243 where: short stacking energy: -69.897 Base-Backbone interact. energy: -0.058 local terms energy: -83.123742 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -243.391052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.391052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.391052 (E_RNA) where: Base-Base interactions energy: -172.886 where: short stacking energy: -68.502 Base-Backbone interact. energy: -0.107 local terms energy: -70.397728 where: bonds (distance) C4'-P energy: -9.427 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -220.343105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.343105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.343105 (E_RNA) where: Base-Base interactions energy: -158.510 where: short stacking energy: -60.598 Base-Backbone interact. energy: 0.067 local terms energy: -61.900610 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -226.773271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.773271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.773271 (E_RNA) where: Base-Base interactions energy: -162.230 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.002 local terms energy: -64.540873 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -8.694 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -84.956523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.956523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.956523 (E_RNA) where: Base-Base interactions energy: -31.684 where: short stacking energy: -19.883 Base-Backbone interact. energy: -0.321 local terms energy: -52.951742 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -81.259749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.259749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.259749 (E_RNA) where: Base-Base interactions energy: -28.445 where: short stacking energy: -28.393 Base-Backbone interact. energy: -0.811 local terms energy: -52.003364 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -266.618427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.618427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.618427 (E_RNA) where: Base-Base interactions energy: -183.197 where: short stacking energy: -71.986 Base-Backbone interact. energy: 0.723 local terms energy: -84.144480 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -270.660440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.660440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.660440 (E_RNA) where: Base-Base interactions energy: -188.100 where: short stacking energy: -75.449 Base-Backbone interact. energy: 0.274 local terms energy: -82.834459 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -24.597 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: 212 Temperature: 1.000000 Total energy: -262.486328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.486328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.486328 (E_RNA) where: Base-Base interactions energy: -182.675 where: short stacking energy: -73.021 Base-Backbone interact. energy: -0.000 local terms energy: -79.810843 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -10.180 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -260.397865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.397865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.397865 (E_RNA) where: Base-Base interactions energy: -182.369 where: short stacking energy: -64.071 Base-Backbone interact. energy: -0.415 local terms energy: -77.614314 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -260.773045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.773045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.773045 (E_RNA) where: Base-Base interactions energy: -179.543 where: short stacking energy: -68.338 Base-Backbone interact. energy: -0.006 local terms energy: -81.224261 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -21.678 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -250.950819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.950819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.950819 (E_RNA) where: Base-Base interactions energy: -175.012 where: short stacking energy: -71.148 Base-Backbone interact. energy: -0.003 local terms energy: -75.935870 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -20.893 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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -224.982660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.982660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.982660 (E_RNA) where: Base-Base interactions energy: -156.695 where: short stacking energy: -61.456 Base-Backbone interact. energy: -0.016 local terms energy: -68.271968 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -216.868238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.868238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.868238 (E_RNA) where: Base-Base interactions energy: -151.126 where: short stacking energy: -60.314 Base-Backbone interact. energy: 0.258 local terms energy: -66.000751 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -15.556 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -90.534728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.534728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.534728 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.253 local terms energy: -47.251771 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -0.552 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -86.977117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.977117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.977117 (E_RNA) where: Base-Base interactions energy: -35.587 where: short stacking energy: -25.264 Base-Backbone interact. energy: -0.132 local terms energy: -51.257780 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -265.339454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.339454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.339454 (E_RNA) where: Base-Base interactions energy: -178.338 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.238 local terms energy: -86.763597 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.407 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: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -264.883537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.883537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.883537 (E_RNA) where: Base-Base interactions energy: -185.119 where: short stacking energy: -71.087 Base-Backbone interact. energy: -0.003 local terms energy: -79.761506 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -262.435986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.435986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.435986 (E_RNA) where: Base-Base interactions energy: -186.013 where: short stacking energy: -74.286 Base-Backbone interact. energy: -0.085 local terms energy: -76.337441 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -260.622603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.622603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.622603 (E_RNA) where: Base-Base interactions energy: -186.992 where: short stacking energy: -74.866 Base-Backbone interact. energy: -0.318 local terms energy: -73.313426 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -242.762790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.762790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.762790 (E_RNA) where: Base-Base interactions energy: -161.220 where: short stacking energy: -64.505 Base-Backbone interact. energy: -0.001 local terms energy: -81.541860 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -233.629116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.629116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.629116 (E_RNA) where: Base-Base interactions energy: -164.911 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.004 local terms energy: -68.714488 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -221.755785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.755785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.755785 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.022 local terms energy: -64.764401 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -208.323519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.323519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.323519 (E_RNA) where: Base-Base interactions energy: -139.442 where: short stacking energy: -59.265 Base-Backbone interact. energy: -0.056 local terms energy: -68.825609 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -73.447837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.447837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.447837 (E_RNA) where: Base-Base interactions energy: -21.884 where: short stacking energy: -18.297 Base-Backbone interact. energy: -0.113 local terms energy: -51.450726 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -78.682759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.682759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.682759 (E_RNA) where: Base-Base interactions energy: -24.273 where: short stacking energy: -23.090 Base-Backbone interact. energy: -0.122 local terms energy: -54.287640 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -9.450 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -269.920718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.920718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.920718 (E_RNA) where: Base-Base interactions energy: -185.245 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.054 local terms energy: -84.621318 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -11.247 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -266.343594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.343594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.343594 (E_RNA) where: Base-Base interactions energy: -181.417 where: short stacking energy: -74.306 Base-Backbone interact. energy: -0.084 local terms energy: -84.842581 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -261.024136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.024136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.024136 (E_RNA) where: Base-Base interactions energy: -184.366 where: short stacking energy: -74.047 Base-Backbone interact. energy: -0.001 local terms energy: -76.657271 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -256.921297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.921297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.921297 (E_RNA) where: Base-Base interactions energy: -177.583 where: short stacking energy: -67.491 Base-Backbone interact. energy: -0.024 local terms energy: -79.314712 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -20.357 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -240.130733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.130733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.130733 (E_RNA) where: Base-Base interactions energy: -174.971 where: short stacking energy: -65.837 Base-Backbone interact. energy: -0.031 local terms energy: -65.128135 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -19.331 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -256.008120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.008120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.008120 (E_RNA) where: Base-Base interactions energy: -180.428 where: short stacking energy: -71.666 Base-Backbone interact. energy: 0.688 local terms energy: -76.268259 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -21.139 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -235.582600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.582600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.582600 (E_RNA) where: Base-Base interactions energy: -164.822 where: short stacking energy: -62.900 Base-Backbone interact. energy: -0.377 local terms energy: -70.383225 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -231.761084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.761084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.761084 (E_RNA) where: Base-Base interactions energy: -150.681 where: short stacking energy: -58.122 Base-Backbone interact. energy: -0.653 local terms energy: -80.426964 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -91.882726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.882726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.882726 (E_RNA) where: Base-Base interactions energy: -43.492 where: short stacking energy: -42.348 Base-Backbone interact. energy: -0.196 local terms energy: -48.194466 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -76.904224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.904224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.904224 (E_RNA) where: Base-Base interactions energy: -25.553 where: short stacking energy: -21.626 Base-Backbone interact. energy: -0.117 local terms energy: -51.234521 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -268.199149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.199149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.199149 (E_RNA) where: Base-Base interactions energy: -182.546 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.097 local terms energy: -85.555850 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -262.750416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.750416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.750416 (E_RNA) where: Base-Base interactions energy: -185.854 where: short stacking energy: -77.336 Base-Backbone interact. energy: -0.012 local terms energy: -76.883637 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -9.280 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -265.354048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.354048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.354048 (E_RNA) where: Base-Base interactions energy: -183.924 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.002 local terms energy: -81.427559 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -261.535919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.535919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.535919 (E_RNA) where: Base-Base interactions energy: -185.167 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.026 local terms energy: -76.342837 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -21.910 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: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -232.918847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.918847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.918847 (E_RNA) where: Base-Base interactions energy: -162.781 where: short stacking energy: -73.175 Base-Backbone interact. energy: -0.002 local terms energy: -70.135632 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -249.961913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.961913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.961913 (E_RNA) where: Base-Base interactions energy: -175.000 where: short stacking energy: -64.932 Base-Backbone interact. energy: -0.341 local terms energy: -74.620803 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -9.269 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -222.154928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.154928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.154928 (E_RNA) where: Base-Base interactions energy: -154.671 where: short stacking energy: -62.554 Base-Backbone interact. energy: -1.652 local terms energy: -65.832582 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -216.022303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.022303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.022303 (E_RNA) where: Base-Base interactions energy: -143.122 where: short stacking energy: -61.468 Base-Backbone interact. energy: -0.091 local terms energy: -72.809995 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -14.216 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -92.852715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.852715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.852715 (E_RNA) where: Base-Base interactions energy: -45.231 where: short stacking energy: -24.963 Base-Backbone interact. energy: 0.598 local terms energy: -48.220393 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -8.040 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -85.947175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.947175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.947175 (E_RNA) where: Base-Base interactions energy: -35.660 where: short stacking energy: -23.030 Base-Backbone interact. energy: 0.252 local terms energy: -50.539771 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -272.546763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.546763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.546763 (E_RNA) where: Base-Base interactions energy: -188.229 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.002 local terms energy: -84.315592 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -263.894057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.894057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.894057 (E_RNA) where: Base-Base interactions energy: -180.431 where: short stacking energy: -68.865 Base-Backbone interact. energy: -0.099 local terms energy: -83.363766 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -12.772 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: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -261.858024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.858024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.858024 (E_RNA) where: Base-Base interactions energy: -179.430 where: short stacking energy: -67.039 Base-Backbone interact. energy: -0.017 local terms energy: -82.411411 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -259.612553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.612553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.612553 (E_RNA) where: Base-Base interactions energy: -182.711 where: short stacking energy: -70.749 Base-Backbone interact. energy: -0.002 local terms energy: -76.899310 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -258.406928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.406928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.406928 (E_RNA) where: Base-Base interactions energy: -180.692 where: short stacking energy: -73.111 Base-Backbone interact. energy: 0.201 local terms energy: -77.916043 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -254.625027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.625027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.625027 (E_RNA) where: Base-Base interactions energy: -173.391 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.030 local terms energy: -81.204110 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -23.326 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: 216 Temperature: 1.200000 Total energy: -231.741180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.741180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.741180 (E_RNA) where: Base-Base interactions energy: -160.940 where: short stacking energy: -63.337 Base-Backbone interact. energy: -0.001 local terms energy: -70.800342 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -227.918718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.918718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.918718 (E_RNA) where: Base-Base interactions energy: -159.019 where: short stacking energy: -67.492 Base-Backbone interact. energy: -0.738 local terms energy: -68.162355 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -17.853 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -91.323086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.323086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.323086 (E_RNA) where: Base-Base interactions energy: -42.269 where: short stacking energy: -31.379 Base-Backbone interact. energy: -0.262 local terms energy: -48.791984 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -3.480 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -86.360132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.360132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.360132 (E_RNA) where: Base-Base interactions energy: -27.642 where: short stacking energy: -26.024 Base-Backbone interact. energy: -0.093 local terms energy: -58.625372 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -8.739 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -272.809555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.809555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.809555 (E_RNA) where: Base-Base interactions energy: -188.113 where: short stacking energy: -75.669 Base-Backbone interact. energy: -0.134 local terms energy: -84.562455 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -9.178 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -268.974161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.974161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.974161 (E_RNA) where: Base-Base interactions energy: -183.784 where: short stacking energy: -72.152 Base-Backbone interact. energy: -0.075 local terms energy: -85.114695 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -266.268441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.268441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.268441 (E_RNA) where: Base-Base interactions energy: -185.653 where: short stacking energy: -74.159 Base-Backbone interact. energy: -0.015 local terms energy: -80.600361 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -256.403499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.403499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.403499 (E_RNA) where: Base-Base interactions energy: -180.207 where: short stacking energy: -68.154 Base-Backbone interact. energy: -0.205 local terms energy: -75.991783 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -7.223 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -261.806899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.806899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.806899 (E_RNA) where: Base-Base interactions energy: -181.101 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.009 local terms energy: -80.696446 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -253.628070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.628070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.628070 (E_RNA) where: Base-Base interactions energy: -177.599 where: short stacking energy: -71.628 Base-Backbone interact. energy: -0.431 local terms energy: -75.598864 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -242.417197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.417197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.417197 (E_RNA) where: Base-Base interactions energy: -162.317 where: short stacking energy: -68.301 Base-Backbone interact. energy: 0.986 local terms energy: -81.085866 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -13.444 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: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -219.238980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.238980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.238980 (E_RNA) where: Base-Base interactions energy: -151.774 where: short stacking energy: -61.798 Base-Backbone interact. energy: -0.017 local terms energy: -67.448951 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -80.442085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.442085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.442085 (E_RNA) where: Base-Base interactions energy: -29.594 where: short stacking energy: -28.094 Base-Backbone interact. energy: 0.372 local terms energy: -51.220916 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -2.662 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -75.023028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.023028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.023028 (E_RNA) where: Base-Base interactions energy: -25.361 where: short stacking energy: -20.957 Base-Backbone interact. energy: -0.637 local terms energy: -49.024185 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -7.964 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -270.802908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.802908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.802908 (E_RNA) where: Base-Base interactions energy: -187.067 where: short stacking energy: -73.777 Base-Backbone interact. energy: -0.080 local terms energy: -83.655582 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -264.083473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.083473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.083473 (E_RNA) where: Base-Base interactions energy: -179.706 where: short stacking energy: -73.913 Base-Backbone interact. energy: -0.082 local terms energy: -84.296244 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -247.446765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.446765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.446765 (E_RNA) where: Base-Base interactions energy: -169.154 where: short stacking energy: -64.243 Base-Backbone interact. energy: -0.064 local terms energy: -78.229099 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -19.007 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: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -261.153500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.153500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.153500 (E_RNA) where: Base-Base interactions energy: -170.123 where: short stacking energy: -71.799 Base-Backbone interact. energy: -0.264 local terms energy: -90.765983 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -253.751739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.751739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.751739 (E_RNA) where: Base-Base interactions energy: -182.035 where: short stacking energy: -73.354 Base-Backbone interact. energy: 1.752 local terms energy: -73.469044 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -21.901 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: 218 Temperature: 1.150000 Total energy: -247.766540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.766540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.766540 (E_RNA) where: Base-Base interactions energy: -177.412 where: short stacking energy: -70.175 Base-Backbone interact. energy: -0.055 local terms energy: -70.298858 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -240.339568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.339568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.339568 (E_RNA) where: Base-Base interactions energy: -162.581 where: short stacking energy: -67.997 Base-Backbone interact. energy: -0.161 local terms energy: -77.597388 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -21.492 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: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -233.709927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.709927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.709927 (E_RNA) where: Base-Base interactions energy: -161.604 where: short stacking energy: -57.059 Base-Backbone interact. energy: 0.773 local terms energy: -72.878883 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -81.551269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.551269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.551269 (E_RNA) where: Base-Base interactions energy: -19.966 where: short stacking energy: -19.966 Base-Backbone interact. energy: -0.312 local terms energy: -61.273505 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -75.642142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.642142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.642142 (E_RNA) where: Base-Base interactions energy: -24.126 where: short stacking energy: -22.946 Base-Backbone interact. energy: -2.662 local terms energy: -48.853796 where: bonds (distance) C4'-P energy: -8.709 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -7.620 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -268.881208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.881208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.881208 (E_RNA) where: Base-Base interactions energy: -183.624 where: short stacking energy: -69.822 Base-Backbone interact. energy: -0.059 local terms energy: -85.198674 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -21.375 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -266.753454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.753454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.753454 (E_RNA) where: Base-Base interactions energy: -182.776 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.200 local terms energy: -83.777451 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -265.139599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.139599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.139599 (E_RNA) where: Base-Base interactions energy: -186.603 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.001 local terms energy: -78.535763 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -20.623 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -258.781804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.781804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.781804 (E_RNA) where: Base-Base interactions energy: -181.262 where: short stacking energy: -73.205 Base-Backbone interact. energy: -0.043 local terms energy: -77.476836 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -22.991 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -260.838912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.838912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.838912 (E_RNA) where: Base-Base interactions energy: -186.690 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.151 local terms energy: -73.997455 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -22.348 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -232.728139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.728139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.728139 (E_RNA) where: Base-Base interactions energy: -164.823 where: short stacking energy: -64.266 Base-Backbone interact. energy: -0.057 local terms energy: -67.847276 where: bonds (distance) C4'-P energy: -8.087 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -18.863 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -246.278340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.278340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.278340 (E_RNA) where: Base-Base interactions energy: -174.217 where: short stacking energy: -68.036 Base-Backbone interact. energy: -0.007 local terms energy: -72.054036 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -232.339557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.339557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.339557 (E_RNA) where: Base-Base interactions energy: -162.374 where: short stacking energy: -67.171 Base-Backbone interact. energy: -0.005 local terms energy: -69.960944 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -76.848868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.848868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.848868 (E_RNA) where: Base-Base interactions energy: -34.745 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.171 local terms energy: -41.932757 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -0.780 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: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -77.384823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.384823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.384823 (E_RNA) where: Base-Base interactions energy: -34.402 where: short stacking energy: -33.555 Base-Backbone interact. energy: -0.078 local terms energy: -42.903985 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -10.460 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -268.722889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.722889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.722889 (E_RNA) where: Base-Base interactions energy: -184.534 where: short stacking energy: -71.057 Base-Backbone interact. energy: -0.044 local terms energy: -84.145581 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -266.624623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.624623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.624623 (E_RNA) where: Base-Base interactions energy: -188.813 where: short stacking energy: -73.018 Base-Backbone interact. energy: -0.001 local terms energy: -77.810135 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -266.854947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.854947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.854947 (E_RNA) where: Base-Base interactions energy: -185.173 where: short stacking energy: -73.627 Base-Backbone interact. energy: -0.178 local terms energy: -81.503351 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -9.833 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: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -260.822857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.822857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.822857 (E_RNA) where: Base-Base interactions energy: -181.562 where: short stacking energy: -70.548 Base-Backbone interact. energy: -0.707 local terms energy: -78.554447 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -260.285041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.285041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.285041 (E_RNA) where: Base-Base interactions energy: -181.081 where: short stacking energy: -72.464 Base-Backbone interact. energy: -0.135 local terms energy: -79.069250 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -243.355639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.355639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.355639 (E_RNA) where: Base-Base interactions energy: -170.681 where: short stacking energy: -67.233 Base-Backbone interact. energy: -0.006 local terms energy: -72.669126 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -21.108 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -233.733590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.733590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.733590 (E_RNA) where: Base-Base interactions energy: -164.685 where: short stacking energy: -62.013 Base-Backbone interact. energy: -0.083 local terms energy: -68.965533 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -20.916 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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -224.924183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.924183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.924183 (E_RNA) where: Base-Base interactions energy: -154.137 where: short stacking energy: -61.555 Base-Backbone interact. energy: -0.077 local terms energy: -70.710135 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -81.173786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.173786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.173786 (E_RNA) where: Base-Base interactions energy: -30.789 where: short stacking energy: -29.181 Base-Backbone interact. energy: -0.232 local terms energy: -50.152526 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -83.804471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.804471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.804471 (E_RNA) where: Base-Base interactions energy: -43.279 where: short stacking energy: -23.012 Base-Backbone interact. energy: 0.613 local terms energy: -41.139036 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -0.023 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -266.673978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.673978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.673978 (E_RNA) where: Base-Base interactions energy: -184.304 where: short stacking energy: -74.715 Base-Backbone interact. energy: -0.346 local terms energy: -82.023442 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -266.160125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.160125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.160125 (E_RNA) where: Base-Base interactions energy: -188.545 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.282 local terms energy: -77.333283 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -257.601994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.601994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.601994 (E_RNA) where: Base-Base interactions energy: -178.428 where: short stacking energy: -78.892 Base-Backbone interact. energy: -0.026 local terms energy: -79.147368 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -8.019 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -262.923224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.923224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.923224 (E_RNA) where: Base-Base interactions energy: -189.101 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.009 local terms energy: -73.812730 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -241.485448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.485448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.485448 (E_RNA) where: Base-Base interactions energy: -166.372 where: short stacking energy: -66.673 Base-Backbone interact. energy: -0.488 local terms energy: -74.625956 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -22.591 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: 221 Temperature: 1.150000 Total energy: -256.655114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.655114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.655114 (E_RNA) where: Base-Base interactions energy: -180.824 where: short stacking energy: -69.550 Base-Backbone interact. energy: -0.068 local terms energy: -75.763152 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -24.455 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -247.653952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.653952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.653952 (E_RNA) where: Base-Base interactions energy: -180.657 where: short stacking energy: -71.882 Base-Backbone interact. energy: -0.576 local terms energy: -66.420811 where: bonds (distance) C4'-P energy: -7.672 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -21.363 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: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -229.246189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.246189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.246189 (E_RNA) where: Base-Base interactions energy: -163.995 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.145 local terms energy: -65.106259 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -93.627214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.627214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.627214 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.223 local terms energy: -56.255205 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -7.260 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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -85.275600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.275600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.275600 (E_RNA) where: Base-Base interactions energy: -26.850 where: short stacking energy: -24.599 Base-Backbone interact. energy: -0.753 local terms energy: -57.672766 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -7.415 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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -269.206353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.206353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.206353 (E_RNA) where: Base-Base interactions energy: -189.064 where: short stacking energy: -73.636 Base-Backbone interact. energy: -0.000 local terms energy: -80.142413 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -272.648129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.648129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.648129 (E_RNA) where: Base-Base interactions energy: -186.949 where: short stacking energy: -73.835 Base-Backbone interact. energy: -0.007 local terms energy: -85.691600 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -262.375853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.375853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.375853 (E_RNA) where: Base-Base interactions energy: -189.181 where: short stacking energy: -74.063 Base-Backbone interact. energy: 0.071 local terms energy: -73.265383 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -261.250039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.250039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.250039 (E_RNA) where: Base-Base interactions energy: -178.418 where: short stacking energy: -72.795 Base-Backbone interact. energy: -0.002 local terms energy: -82.829685 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -244.951399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.951399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.951399 (E_RNA) where: Base-Base interactions energy: -162.185 where: short stacking energy: -73.619 Base-Backbone interact. energy: 0.383 local terms energy: -83.149517 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -229.026758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.026758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.026758 (E_RNA) where: Base-Base interactions energy: -167.040 where: short stacking energy: -64.314 Base-Backbone interact. energy: -0.148 local terms energy: -61.838890 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -3.622 tors. eta vs tors. theta energy: -18.262 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -243.801072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.801072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.801072 (E_RNA) where: Base-Base interactions energy: -170.787 where: short stacking energy: -63.613 Base-Backbone interact. energy: -1.053 local terms energy: -71.960846 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -7.730 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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -203.977435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.977435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.977435 (E_RNA) where: Base-Base interactions energy: -139.910 where: short stacking energy: -57.807 Base-Backbone interact. energy: -0.551 local terms energy: -63.515577 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -83.373824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.373824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.373824 (E_RNA) where: Base-Base interactions energy: -31.138 where: short stacking energy: -27.337 Base-Backbone interact. energy: 0.973 local terms energy: -53.208837 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -84.952642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.952642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.952642 (E_RNA) where: Base-Base interactions energy: -39.355 where: short stacking energy: -14.710 Base-Backbone interact. energy: -0.484 local terms energy: -45.113291 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: 6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -271.348705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.348705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.348705 (E_RNA) where: Base-Base interactions energy: -185.925 where: short stacking energy: -73.892 Base-Backbone interact. energy: -0.183 local terms energy: -85.240167 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -265.134239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.134239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.134239 (E_RNA) where: Base-Base interactions energy: -184.042 where: short stacking energy: -70.566 Base-Backbone interact. energy: -0.043 local terms energy: -81.048557 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -10.358 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -264.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.843287 (E_RNA) where: Base-Base interactions energy: -186.943 where: short stacking energy: -76.893 Base-Backbone interact. energy: -0.182 local terms energy: -77.718348 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -257.924000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.924000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.924000 (E_RNA) where: Base-Base interactions energy: -178.492 where: short stacking energy: -69.309 Base-Backbone interact. energy: -0.000 local terms energy: -79.431781 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -254.266958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.266958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.266958 (E_RNA) where: Base-Base interactions energy: -176.580 where: short stacking energy: -70.166 Base-Backbone interact. energy: 0.210 local terms energy: -77.897452 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -226.403385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.403385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.403385 (E_RNA) where: Base-Base interactions energy: -158.990 where: short stacking energy: -62.330 Base-Backbone interact. energy: -0.121 local terms energy: -67.292310 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -242.625457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.625457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.625457 (E_RNA) where: Base-Base interactions energy: -163.766 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.051 local terms energy: -78.808747 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -216.385237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.385237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.385237 (E_RNA) where: Base-Base interactions energy: -144.367 where: short stacking energy: -61.651 Base-Backbone interact. energy: -0.017 local terms energy: -72.001112 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -82.256758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.256758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.256758 (E_RNA) where: Base-Base interactions energy: -24.646 where: short stacking energy: -21.605 Base-Backbone interact. energy: -0.051 local terms energy: -57.560166 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -9.959 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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -72.657221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.657221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.657221 (E_RNA) where: Base-Base interactions energy: -26.802 where: short stacking energy: -26.423 Base-Backbone interact. energy: -0.292 local terms energy: -45.563097 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: 1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -273.004381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.004381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.004381 (E_RNA) where: Base-Base interactions energy: -186.348 where: short stacking energy: -78.967 Base-Backbone interact. energy: -0.707 local terms energy: -85.948760 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -265.958680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.958680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.958680 (E_RNA) where: Base-Base interactions energy: -186.451 where: short stacking energy: -78.741 Base-Backbone interact. energy: -0.054 local terms energy: -79.453991 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -7.910 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: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -250.062092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.062092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.062092 (E_RNA) where: Base-Base interactions energy: -178.109 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.016 local terms energy: -71.937480 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -19.787 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: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -243.853832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.853832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.853832 (E_RNA) where: Base-Base interactions energy: -167.188 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.024 local terms energy: -76.642392 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -258.598641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.598641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.598641 (E_RNA) where: Base-Base interactions energy: -182.450 where: short stacking energy: -69.714 Base-Backbone interact. energy: -0.029 local terms energy: -76.120389 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -24.145 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: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -249.371425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.371425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.371425 (E_RNA) where: Base-Base interactions energy: -182.312 where: short stacking energy: -72.306 Base-Backbone interact. energy: -0.001 local terms energy: -67.058103 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -236.121027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.121027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.121027 (E_RNA) where: Base-Base interactions energy: -170.370 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.010 local terms energy: -65.740825 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -228.199976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.199976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.199976 (E_RNA) where: Base-Base interactions energy: -159.188 where: short stacking energy: -63.475 Base-Backbone interact. energy: -0.001 local terms energy: -69.011750 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -85.186749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.186749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.186749 (E_RNA) where: Base-Base interactions energy: -33.079 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.036 local terms energy: -52.072430 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -81.404002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.404002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.404002 (E_RNA) where: Base-Base interactions energy: -29.271 where: short stacking energy: -27.820 Base-Backbone interact. energy: -0.020 local terms energy: -52.112278 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -9.418 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -270.275665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.275665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.275665 (E_RNA) where: Base-Base interactions energy: -186.356 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.094 local terms energy: -83.825647 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -269.333369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.333369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.333369 (E_RNA) where: Base-Base interactions energy: -189.524 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.044 local terms energy: -79.765207 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -272.917717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.917717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.917717 (E_RNA) where: Base-Base interactions energy: -189.301 where: short stacking energy: -74.267 Base-Backbone interact. energy: -0.081 local terms energy: -83.535435 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -22.435 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -262.852166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.852166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.852166 (E_RNA) where: Base-Base interactions energy: -181.454 where: short stacking energy: -73.744 Base-Backbone interact. energy: 0.205 local terms energy: -81.603107 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -21.719 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -249.773670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.773670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.773670 (E_RNA) where: Base-Base interactions energy: -172.444 where: short stacking energy: -63.134 Base-Backbone interact. energy: 0.041 local terms energy: -77.370182 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -13.664 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: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -255.392822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.392822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.392822 (E_RNA) where: Base-Base interactions energy: -177.975 where: short stacking energy: -73.069 Base-Backbone interact. energy: -0.002 local terms energy: -77.415686 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -239.980566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.980566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.980566 (E_RNA) where: Base-Base interactions energy: -166.400 where: short stacking energy: -63.747 Base-Backbone interact. energy: 2.022 local terms energy: -75.601995 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -246.429729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.429729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.429729 (E_RNA) where: Base-Base interactions energy: -175.381 where: short stacking energy: -69.245 Base-Backbone interact. energy: -0.020 local terms energy: -71.029150 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -85.233780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.233780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.233780 (E_RNA) where: Base-Base interactions energy: -34.579 where: short stacking energy: -26.480 Base-Backbone interact. energy: -0.296 local terms energy: -50.358366 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -72.191877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.191877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.191877 (E_RNA) where: Base-Base interactions energy: -23.390 where: short stacking energy: -19.689 Base-Backbone interact. energy: -0.223 local terms energy: -48.578440 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: 0.153 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: 226 Temperature: 0.900000 Total energy: -263.844924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.844924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.844924 (E_RNA) where: Base-Base interactions energy: -176.897 where: short stacking energy: -66.819 Base-Backbone interact. energy: -0.013 local terms energy: -86.934147 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -264.810925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.810925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.810925 (E_RNA) where: Base-Base interactions energy: -179.876 where: short stacking energy: -69.096 Base-Backbone interact. energy: -0.077 local terms energy: -84.858665 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -12.561 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: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -264.394340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.394340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.394340 (E_RNA) where: Base-Base interactions energy: -184.271 where: short stacking energy: -70.038 Base-Backbone interact. energy: -0.000 local terms energy: -80.123506 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -259.577200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.577200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.577200 (E_RNA) where: Base-Base interactions energy: -180.618 where: short stacking energy: -71.689 Base-Backbone interact. energy: -0.008 local terms energy: -78.950778 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -261.929710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.929710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.929710 (E_RNA) where: Base-Base interactions energy: -181.033 where: short stacking energy: -71.034 Base-Backbone interact. energy: -0.260 local terms energy: -80.637209 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -256.878492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.878492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.878492 (E_RNA) where: Base-Base interactions energy: -177.776 where: short stacking energy: -72.293 Base-Backbone interact. energy: -0.246 local terms energy: -78.856276 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -244.422058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.422058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.422058 (E_RNA) where: Base-Base interactions energy: -176.313 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.077 local terms energy: -68.032032 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -21.160 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -239.892832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.892832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.892832 (E_RNA) where: Base-Base interactions energy: -165.512 where: short stacking energy: -63.307 Base-Backbone interact. energy: 0.721 local terms energy: -75.102149 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -83.186052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.186052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.186052 (E_RNA) where: Base-Base interactions energy: -35.056 where: short stacking energy: -26.877 Base-Backbone interact. energy: -0.428 local terms energy: -47.702459 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -3.555 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: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -86.317838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.317838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.317838 (E_RNA) where: Base-Base interactions energy: -33.718 where: short stacking energy: -19.521 Base-Backbone interact. energy: -0.428 local terms energy: -52.171846 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -271.728232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.728232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.728232 (E_RNA) where: Base-Base interactions energy: -186.930 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.004 local terms energy: -84.794686 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -24.118 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -260.342689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.342689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.342689 (E_RNA) where: Base-Base interactions energy: -181.195 where: short stacking energy: -69.750 Base-Backbone interact. energy: -0.062 local terms energy: -79.085216 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -264.090276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.090276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.090276 (E_RNA) where: Base-Base interactions energy: -188.657 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.038 local terms energy: -75.395136 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -259.607378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.607378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.607378 (E_RNA) where: Base-Base interactions energy: -184.448 where: short stacking energy: -70.693 Base-Backbone interact. energy: -0.111 local terms energy: -75.048704 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -245.292936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.292936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.292936 (E_RNA) where: Base-Base interactions energy: -169.325 where: short stacking energy: -69.311 Base-Backbone interact. energy: -0.279 local terms energy: -75.688925 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -255.411576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.411576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.411576 (E_RNA) where: Base-Base interactions energy: -173.004 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.047 local terms energy: -82.360572 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -12.308 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: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -238.414900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.414900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.414900 (E_RNA) where: Base-Base interactions energy: -164.753 where: short stacking energy: -59.335 Base-Backbone interact. energy: -0.221 local terms energy: -73.441763 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -230.425150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.425150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.425150 (E_RNA) where: Base-Base interactions energy: -156.584 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.054 local terms energy: -73.787330 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -90.697541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.697541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.697541 (E_RNA) where: Base-Base interactions energy: -39.660 where: short stacking energy: -31.096 Base-Backbone interact. energy: 1.045 local terms energy: -52.081847 where: bonds (distance) C4'-P energy: -5.303 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -72.040017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.040017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.040017 (E_RNA) where: Base-Base interactions energy: -15.254 where: short stacking energy: -11.253 Base-Backbone interact. energy: -0.389 local terms energy: -56.396979 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -267.201832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.201832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.201832 (E_RNA) where: Base-Base interactions energy: -182.545 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.042 local terms energy: -84.615023 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -24.199 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: 228 Temperature: 0.950000 Total energy: -273.329933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.329933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.329933 (E_RNA) where: Base-Base interactions energy: -189.654 where: short stacking energy: -80.432 Base-Backbone interact. energy: -0.257 local terms energy: -83.419848 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -260.255755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.255755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.255755 (E_RNA) where: Base-Base interactions energy: -179.545 where: short stacking energy: -73.989 Base-Backbone interact. energy: -0.241 local terms energy: -80.469994 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -20.016 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: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -257.778317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.778317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.778317 (E_RNA) where: Base-Base interactions energy: -183.310 where: short stacking energy: -72.097 Base-Backbone interact. energy: -0.002 local terms energy: -74.465653 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -252.266505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.266505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.266505 (E_RNA) where: Base-Base interactions energy: -179.993 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.065 local terms energy: -72.208989 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -238.558035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.558035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.558035 (E_RNA) where: Base-Base interactions energy: -169.096 where: short stacking energy: -68.242 Base-Backbone interact. energy: 0.068 local terms energy: -69.529867 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -19.368 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -239.417179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.417179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.417179 (E_RNA) where: Base-Base interactions energy: -168.450 where: short stacking energy: -68.993 Base-Backbone interact. energy: -0.013 local terms energy: -70.953856 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -213.545364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.545364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.545364 (E_RNA) where: Base-Base interactions energy: -144.774 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.017 local terms energy: -68.754405 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -77.655359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.655359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.655359 (E_RNA) where: Base-Base interactions energy: -30.522 where: short stacking energy: -23.123 Base-Backbone interact. energy: -0.139 local terms energy: -46.994159 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -73.029184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.029184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.029184 (E_RNA) where: Base-Base interactions energy: -29.683 where: short stacking energy: -23.036 Base-Backbone interact. energy: -0.127 local terms energy: -43.218767 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: 2.897 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -269.516405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.516405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.516405 (E_RNA) where: Base-Base interactions energy: -188.548 where: short stacking energy: -72.103 Base-Backbone interact. energy: -0.001 local terms energy: -80.967199 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -10.098 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -263.921561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.921561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.921561 (E_RNA) where: Base-Base interactions energy: -179.753 where: short stacking energy: -67.212 Base-Backbone interact. energy: 0.254 local terms energy: -84.422064 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -267.334910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.334910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.334910 (E_RNA) where: Base-Base interactions energy: -190.322 where: short stacking energy: -76.421 Base-Backbone interact. energy: -0.106 local terms energy: -76.906141 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -8.205 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -252.240257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.240257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.240257 (E_RNA) where: Base-Base interactions energy: -178.707 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.034 local terms energy: -73.499066 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -8.471 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -267.901734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.901734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.901734 (E_RNA) where: Base-Base interactions energy: -188.571 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.088 local terms energy: -79.242464 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -254.591698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.591698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.591698 (E_RNA) where: Base-Base interactions energy: -177.548 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.010 local terms energy: -77.033495 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -240.308167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.308167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.308167 (E_RNA) where: Base-Base interactions energy: -166.005 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.090 local terms energy: -74.213413 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -19.747 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -227.205982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.205982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.205982 (E_RNA) where: Base-Base interactions energy: -164.555 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.093 local terms energy: -62.558595 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -20.382 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -84.791789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.791789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.791789 (E_RNA) where: Base-Base interactions energy: -27.831 where: short stacking energy: -28.015 Base-Backbone interact. energy: -0.402 local terms energy: -56.558685 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -67.524790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.524790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.524790 (E_RNA) where: Base-Base interactions energy: -22.907 where: short stacking energy: -22.907 Base-Backbone interact. energy: -0.186 local terms energy: -44.432223 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -4.967 flat angles P-C4'-P energy: -8.876 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -268.218066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.218066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.218066 (E_RNA) where: Base-Base interactions energy: -187.444 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.098 local terms energy: -80.675825 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -264.629754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.629754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.629754 (E_RNA) where: Base-Base interactions energy: -185.924 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.003 local terms energy: -78.702877 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -22.792 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: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -266.428010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.428010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.428010 (E_RNA) where: Base-Base interactions energy: -187.387 where: short stacking energy: -72.010 Base-Backbone interact. energy: -0.551 local terms energy: -78.489633 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -21.624 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -258.955450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.955450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.955450 (E_RNA) where: Base-Base interactions energy: -178.035 where: short stacking energy: -68.748 Base-Backbone interact. energy: -0.001 local terms energy: -80.919845 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -255.651810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.651810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.651810 (E_RNA) where: Base-Base interactions energy: -180.108 where: short stacking energy: -73.066 Base-Backbone interact. energy: -0.370 local terms energy: -75.173826 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -18.368 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -254.447527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.447527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.447527 (E_RNA) where: Base-Base interactions energy: -172.492 where: short stacking energy: -68.164 Base-Backbone interact. energy: -0.003 local terms energy: -81.952642 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -234.792965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.792965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.792965 (E_RNA) where: Base-Base interactions energy: -161.407 where: short stacking energy: -65.073 Base-Backbone interact. energy: -0.150 local terms energy: -73.235203 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -233.986545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.986545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.986545 (E_RNA) where: Base-Base interactions energy: -165.960 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.093 local terms energy: -67.933994 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -71.421699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.421699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.421699 (E_RNA) where: Base-Base interactions energy: -28.021 where: short stacking energy: -13.481 Base-Backbone interact. energy: -0.303 local terms energy: -43.097507 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: 3.934 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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -106.780348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.780348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.780348 (E_RNA) where: Base-Base interactions energy: -58.171 where: short stacking energy: -30.780 Base-Backbone interact. energy: -0.144 local terms energy: -48.465804 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -3.931 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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -273.784384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.784384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.784384 (E_RNA) where: Base-Base interactions energy: -191.886 where: short stacking energy: -80.626 Base-Backbone interact. energy: 0.381 local terms energy: -82.279287 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -261.972905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.972905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.972905 (E_RNA) where: Base-Base interactions energy: -181.500 where: short stacking energy: -79.564 Base-Backbone interact. energy: -0.021 local terms energy: -80.451845 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -23.288 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: 231 Temperature: 1.000000 Total energy: -265.242297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.242297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.242297 (E_RNA) where: Base-Base interactions energy: -187.049 where: short stacking energy: -78.862 Base-Backbone interact. energy: -0.007 local terms energy: -78.185993 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -258.009023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.009023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.009023 (E_RNA) where: Base-Base interactions energy: -174.746 where: short stacking energy: -71.423 Base-Backbone interact. energy: -0.002 local terms energy: -83.260547 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -22.223 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -259.104701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.104701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.104701 (E_RNA) where: Base-Base interactions energy: -182.336 where: short stacking energy: -68.363 Base-Backbone interact. energy: 0.931 local terms energy: -77.699626 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -251.570845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.570845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.570845 (E_RNA) where: Base-Base interactions energy: -179.484 where: short stacking energy: -74.355 Base-Backbone interact. energy: -0.000 local terms energy: -72.086130 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -241.372374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.372374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.372374 (E_RNA) where: Base-Base interactions energy: -171.031 where: short stacking energy: -63.890 Base-Backbone interact. energy: -0.072 local terms energy: -70.269590 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -21.741 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: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -215.364124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.364124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.364124 (E_RNA) where: Base-Base interactions energy: -146.745 where: short stacking energy: -60.076 Base-Backbone interact. energy: -0.015 local terms energy: -68.604272 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -84.035478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.035478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.035478 (E_RNA) where: Base-Base interactions energy: -33.029 where: short stacking energy: -24.297 Base-Backbone interact. energy: -0.408 local terms energy: -50.598081 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -77.186708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.186708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.186708 (E_RNA) where: Base-Base interactions energy: -25.000 where: short stacking energy: -23.402 Base-Backbone interact. energy: -0.914 local terms energy: -51.272863 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -10.672 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: 0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -273.430504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.430504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.430504 (E_RNA) where: Base-Base interactions energy: -194.116 where: short stacking energy: -78.117 Base-Backbone interact. energy: 0.020 local terms energy: -79.334463 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -267.631159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.631159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.631159 (E_RNA) where: Base-Base interactions energy: -180.779 where: short stacking energy: -71.183 Base-Backbone interact. energy: 0.113 local terms energy: -86.965397 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -271.522914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.522914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.522914 (E_RNA) where: Base-Base interactions energy: -188.673 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.068 local terms energy: -82.782404 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -257.714619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.714619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.714619 (E_RNA) where: Base-Base interactions energy: -179.992 where: short stacking energy: -71.002 Base-Backbone interact. energy: 0.279 local terms energy: -78.002188 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -21.117 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: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -248.712677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.712677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.712677 (E_RNA) where: Base-Base interactions energy: -182.414 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.049 local terms energy: -66.249468 where: bonds (distance) C4'-P energy: -4.075 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -251.003500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.003500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.003500 (E_RNA) where: Base-Base interactions energy: -175.383 where: short stacking energy: -68.655 Base-Backbone interact. energy: -0.112 local terms energy: -75.508521 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -237.927458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.927458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.927458 (E_RNA) where: Base-Base interactions energy: -165.240 where: short stacking energy: -62.412 Base-Backbone interact. energy: -0.016 local terms energy: -72.671125 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -248.617822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.617822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.617822 (E_RNA) where: Base-Base interactions energy: -176.283 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.019 local terms energy: -72.315157 where: bonds (distance) C4'-P energy: -11.075 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -89.139619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.139619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.139619 (E_RNA) where: Base-Base interactions energy: -45.459 where: short stacking energy: -34.422 Base-Backbone interact. energy: -0.167 local terms energy: -43.513704 where: bonds (distance) C4'-P energy: -5.614 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -91.182968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.182968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.182968 (E_RNA) where: Base-Base interactions energy: -47.860 where: short stacking energy: -22.545 Base-Backbone interact. energy: 1.186 local terms energy: -44.509470 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -274.442008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.442008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.442008 (E_RNA) where: Base-Base interactions energy: -188.942 where: short stacking energy: -74.747 Base-Backbone interact. energy: -0.032 local terms energy: -85.467980 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -14.426 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -270.346377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.346377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.346377 (E_RNA) where: Base-Base interactions energy: -184.870 where: short stacking energy: -70.548 Base-Backbone interact. energy: -0.160 local terms energy: -85.316390 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -265.681961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.681961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.681961 (E_RNA) where: Base-Base interactions energy: -187.564 where: short stacking energy: -77.386 Base-Backbone interact. energy: -0.001 local terms energy: -78.117029 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -21.448 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -260.538823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.538823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.538823 (E_RNA) where: Base-Base interactions energy: -179.778 where: short stacking energy: -74.103 Base-Backbone interact. energy: -0.099 local terms energy: -80.662319 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -255.538335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.538335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.538335 (E_RNA) where: Base-Base interactions energy: -179.795 where: short stacking energy: -70.495 Base-Backbone interact. energy: -0.675 local terms energy: -75.068381 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -252.282854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.282854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.282854 (E_RNA) where: Base-Base interactions energy: -178.720 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.295 local terms energy: -73.268374 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -6.856 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -244.329013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.329013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.329013 (E_RNA) where: Base-Base interactions energy: -174.458 where: short stacking energy: -70.002 Base-Backbone interact. energy: -0.001 local terms energy: -69.869204 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -20.699 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -236.809750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.809750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.809750 (E_RNA) where: Base-Base interactions energy: -156.393 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.083 local terms energy: -80.334710 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -83.252156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.252156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.252156 (E_RNA) where: Base-Base interactions energy: -34.619 where: short stacking energy: -34.619 Base-Backbone interact. energy: -0.168 local terms energy: -48.465016 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -5.302 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -77.783015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.783015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.783015 (E_RNA) where: Base-Base interactions energy: -38.604 where: short stacking energy: -21.214 Base-Backbone interact. energy: -0.037 local terms energy: -39.142155 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: 1.974 tors. eta vs tors. theta energy: 3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -271.901350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.901350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.901350 (E_RNA) where: Base-Base interactions energy: -189.103 where: short stacking energy: -76.878 Base-Backbone interact. energy: -0.024 local terms energy: -82.773904 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -265.908352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.908352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.908352 (E_RNA) where: Base-Base interactions energy: -188.159 where: short stacking energy: -76.185 Base-Backbone interact. energy: -0.030 local terms energy: -77.719508 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -262.953860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.953860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.953860 (E_RNA) where: Base-Base interactions energy: -180.367 where: short stacking energy: -71.922 Base-Backbone interact. energy: -0.559 local terms energy: -82.028286 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -24.046 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: 234 Temperature: 1.050000 Total energy: -261.833575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.833575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.833575 (E_RNA) where: Base-Base interactions energy: -179.189 where: short stacking energy: -73.927 Base-Backbone interact. energy: -0.085 local terms energy: -82.559667 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -252.079982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.079982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.079982 (E_RNA) where: Base-Base interactions energy: -175.822 where: short stacking energy: -68.261 Base-Backbone interact. energy: -0.001 local terms energy: -76.257057 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -235.606215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.606215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.606215 (E_RNA) where: Base-Base interactions energy: -159.868 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.041 local terms energy: -75.697701 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -10.703 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -241.592649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.592649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.592649 (E_RNA) where: Base-Base interactions energy: -171.787 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.002 local terms energy: -69.803357 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -229.317217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.317217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.317217 (E_RNA) where: Base-Base interactions energy: -165.561 where: short stacking energy: -63.973 Base-Backbone interact. energy: -0.270 local terms energy: -63.486038 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -2.745 tors. eta vs tors. theta energy: -17.515 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: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -90.202356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.202356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.202356 (E_RNA) where: Base-Base interactions energy: -37.288 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.548 local terms energy: -52.366377 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -5.922 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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -73.455353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.455353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.455353 (E_RNA) where: Base-Base interactions energy: -23.760 where: short stacking energy: -22.635 Base-Backbone interact. energy: -0.062 local terms energy: -49.634013 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -9.455 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -2.505 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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -270.354200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.354200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.354200 (E_RNA) where: Base-Base interactions energy: -183.055 where: short stacking energy: -75.902 Base-Backbone interact. energy: 0.013 local terms energy: -87.312201 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -267.912011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.912011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.912011 (E_RNA) where: Base-Base interactions energy: -187.515 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.007 local terms energy: -80.390016 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -263.892167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.892167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.892167 (E_RNA) where: Base-Base interactions energy: -181.375 where: short stacking energy: -71.983 Base-Backbone interact. energy: -0.018 local terms energy: -82.499430 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -255.879636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.879636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.879636 (E_RNA) where: Base-Base interactions energy: -184.349 where: short stacking energy: -74.949 Base-Backbone interact. energy: -0.011 local terms energy: -71.519537 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -8.757 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: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -262.795135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.795135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.795135 (E_RNA) where: Base-Base interactions energy: -180.080 where: short stacking energy: -72.675 Base-Backbone interact. energy: -0.009 local terms energy: -82.706235 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -250.901481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.901481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.901481 (E_RNA) where: Base-Base interactions energy: -175.691 where: short stacking energy: -70.836 Base-Backbone interact. energy: -0.001 local terms energy: -75.209441 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -9.773 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: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -242.410008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.410008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.410008 (E_RNA) where: Base-Base interactions energy: -175.620 where: short stacking energy: -70.586 Base-Backbone interact. energy: -0.019 local terms energy: -66.771038 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -234.401926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.401926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.401926 (E_RNA) where: Base-Base interactions energy: -165.095 where: short stacking energy: -67.234 Base-Backbone interact. energy: -0.117 local terms energy: -69.189926 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -96.359430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.359430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359430 (E_RNA) where: Base-Base interactions energy: -50.316 where: short stacking energy: -27.657 Base-Backbone interact. energy: -0.680 local terms energy: -45.363231 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -8.290 flat angles P-C4'-P energy: -3.328 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -72.572855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.572855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.572855 (E_RNA) where: Base-Base interactions energy: -26.762 where: short stacking energy: -14.245 Base-Backbone interact. energy: -0.323 local terms energy: -45.488270 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: 2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -268.395341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.395341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.395341 (E_RNA) where: Base-Base interactions energy: -179.898 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.093 local terms energy: -88.403979 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -270.066499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.066499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.066499 (E_RNA) where: Base-Base interactions energy: -180.626 where: short stacking energy: -73.664 Base-Backbone interact. energy: -0.066 local terms energy: -89.374130 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -263.838789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.838789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.838789 (E_RNA) where: Base-Base interactions energy: -176.123 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.031 local terms energy: -87.684661 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -260.950850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.950850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.950850 (E_RNA) where: Base-Base interactions energy: -179.038 where: short stacking energy: -69.979 Base-Backbone interact. energy: -0.001 local terms energy: -81.912362 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -250.563855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.563855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.563855 (E_RNA) where: Base-Base interactions energy: -174.160 where: short stacking energy: -69.619 Base-Backbone interact. energy: -0.061 local terms energy: -76.342399 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -20.853 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -241.647573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.647573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.647573 (E_RNA) where: Base-Base interactions energy: -170.218 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.006 local terms energy: -71.424103 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -254.470013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.470013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.470013 (E_RNA) where: Base-Base interactions energy: -179.386 where: short stacking energy: -71.677 Base-Backbone interact. energy: -0.087 local terms energy: -74.996624 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -216.433609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.433609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.433609 (E_RNA) where: Base-Base interactions energy: -148.250 where: short stacking energy: -61.781 Base-Backbone interact. energy: -0.101 local terms energy: -68.082652 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -79.833933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.833933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.833933 (E_RNA) where: Base-Base interactions energy: -36.862 where: short stacking energy: -21.467 Base-Backbone interact. energy: -0.198 local terms energy: -42.774786 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -76.054723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.054723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.054723 (E_RNA) where: Base-Base interactions energy: -30.500 where: short stacking energy: -27.169 Base-Backbone interact. energy: -0.115 local terms energy: -45.439404 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -4.919 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: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -271.123513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.123513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.123513 (E_RNA) where: Base-Base interactions energy: -184.187 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.371 local terms energy: -86.565363 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -11.278 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: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -264.616447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.616447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.616447 (E_RNA) where: Base-Base interactions energy: -185.440 where: short stacking energy: -74.399 Base-Backbone interact. energy: -0.048 local terms energy: -79.128736 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -261.555054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.555054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.555054 (E_RNA) where: Base-Base interactions energy: -182.531 where: short stacking energy: -67.948 Base-Backbone interact. energy: -0.002 local terms energy: -79.022385 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -250.437154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.437154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.437154 (E_RNA) where: Base-Base interactions energy: -178.572 where: short stacking energy: -67.651 Base-Backbone interact. energy: -0.030 local terms energy: -71.835255 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -10.863 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -256.110089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.110089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.110089 (E_RNA) where: Base-Base interactions energy: -180.403 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.021 local terms energy: -75.686471 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -24.036 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -249.271706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.271706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.271706 (E_RNA) where: Base-Base interactions energy: -177.002 where: short stacking energy: -70.037 Base-Backbone interact. energy: 0.409 local terms energy: -72.678517 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -254.777174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.777174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.777174 (E_RNA) where: Base-Base interactions energy: -178.474 where: short stacking energy: -69.135 Base-Backbone interact. energy: -0.006 local terms energy: -76.296821 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -20.346 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -234.654724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.654724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.654724 (E_RNA) where: Base-Base interactions energy: -165.032 where: short stacking energy: -62.915 Base-Backbone interact. energy: -0.010 local terms energy: -69.612999 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -20.211 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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -82.228017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.228017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.228017 (E_RNA) where: Base-Base interactions energy: -35.257 where: short stacking energy: -26.103 Base-Backbone interact. energy: -0.396 local terms energy: -46.574566 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -87.778038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.778038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.778038 (E_RNA) where: Base-Base interactions energy: -32.194 where: short stacking energy: -24.031 Base-Backbone interact. energy: -0.505 local terms energy: -55.079081 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -14.241 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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -272.061400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.061400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.061400 (E_RNA) where: Base-Base interactions energy: -188.330 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.005 local terms energy: -83.726025 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -265.284525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.284525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.284525 (E_RNA) where: Base-Base interactions energy: -187.617 where: short stacking energy: -72.732 Base-Backbone interact. energy: -0.006 local terms energy: -77.661616 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -264.340777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.340777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.340777 (E_RNA) where: Base-Base interactions energy: -183.892 where: short stacking energy: -76.184 Base-Backbone interact. energy: 0.207 local terms energy: -80.655434 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -22.123 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: 238 Temperature: 1.050000 Total energy: -259.001042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.001042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.001042 (E_RNA) where: Base-Base interactions energy: -177.655 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.098 local terms energy: -81.248075 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -22.881 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -257.483005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.483005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.483005 (E_RNA) where: Base-Base interactions energy: -174.937 where: short stacking energy: -72.303 Base-Backbone interact. energy: -0.002 local terms energy: -82.544156 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -23.479 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -232.196920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.196920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.196920 (E_RNA) where: Base-Base interactions energy: -163.774 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.597 local terms energy: -67.825060 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -16.948 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: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -235.588380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.588380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.588380 (E_RNA) where: Base-Base interactions energy: -159.798 where: short stacking energy: -65.307 Base-Backbone interact. energy: 0.304 local terms energy: -76.094715 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -20.839 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: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -229.434340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.434340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.434340 (E_RNA) where: Base-Base interactions energy: -163.112 where: short stacking energy: -70.680 Base-Backbone interact. energy: -0.043 local terms energy: -66.279627 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -8.703 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -20.288 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -79.606443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.606443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.606443 (E_RNA) where: Base-Base interactions energy: -28.110 where: short stacking energy: -24.972 Base-Backbone interact. energy: 0.324 local terms energy: -51.820735 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -71.809337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.809337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.809337 (E_RNA) where: Base-Base interactions energy: -20.545 where: short stacking energy: -18.458 Base-Backbone interact. energy: -0.067 local terms energy: -51.197641 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -1.756 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -267.989683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.989683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.989683 (E_RNA) where: Base-Base interactions energy: -184.883 where: short stacking energy: -75.885 Base-Backbone interact. energy: -0.075 local terms energy: -83.031481 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -269.963009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.963009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.963009 (E_RNA) where: Base-Base interactions energy: -185.108 where: short stacking energy: -74.068 Base-Backbone interact. energy: -0.002 local terms energy: -84.852686 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -261.662921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.662921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.662921 (E_RNA) where: Base-Base interactions energy: -181.912 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.000 local terms energy: -79.751082 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -256.297381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.297381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.297381 (E_RNA) where: Base-Base interactions energy: -177.683 where: short stacking energy: -65.427 Base-Backbone interact. energy: -0.001 local terms energy: -78.613982 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -254.100886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.100886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.100886 (E_RNA) where: Base-Base interactions energy: -170.207 where: short stacking energy: -65.539 Base-Backbone interact. energy: -0.407 local terms energy: -83.486849 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -241.710059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.710059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.710059 (E_RNA) where: Base-Base interactions energy: -172.025 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.258 local terms energy: -69.427049 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -243.216124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.216124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.216124 (E_RNA) where: Base-Base interactions energy: -169.205 where: short stacking energy: -72.623 Base-Backbone interact. energy: -0.001 local terms energy: -74.010642 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -228.194261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.194261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.194261 (E_RNA) where: Base-Base interactions energy: -161.803 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.049 local terms energy: -66.342250 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -86.196751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.196751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.196751 (E_RNA) where: Base-Base interactions energy: -39.796 where: short stacking energy: -20.466 Base-Backbone interact. energy: -0.321 local terms energy: -46.078772 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: 4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -73.227940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.227940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.227940 (E_RNA) where: Base-Base interactions energy: -24.078 where: short stacking energy: -16.178 Base-Backbone interact. energy: -0.389 local terms energy: -48.760646 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -273.233306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.233306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.233306 (E_RNA) where: Base-Base interactions energy: -188.699 where: short stacking energy: -76.186 Base-Backbone interact. energy: -0.280 local terms energy: -84.254797 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -266.214978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.214978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.214978 (E_RNA) where: Base-Base interactions energy: -187.695 where: short stacking energy: -71.799 Base-Backbone interact. energy: -0.137 local terms energy: -78.382368 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -265.782602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.782602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.782602 (E_RNA) where: Base-Base interactions energy: -184.099 where: short stacking energy: -73.363 Base-Backbone interact. energy: -0.005 local terms energy: -81.678850 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -15.824 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -257.832387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.832387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.832387 (E_RNA) where: Base-Base interactions energy: -181.466 where: short stacking energy: -72.736 Base-Backbone interact. energy: -0.176 local terms energy: -76.190390 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -249.895393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.895393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.895393 (E_RNA) where: Base-Base interactions energy: -171.424 where: short stacking energy: -65.702 Base-Backbone interact. energy: -0.012 local terms energy: -78.458823 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -251.910279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.910279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.910279 (E_RNA) where: Base-Base interactions energy: -173.846 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.000 local terms energy: -78.063698 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -9.184 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: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -221.345343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.345343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.345343 (E_RNA) where: Base-Base interactions energy: -151.023 where: short stacking energy: -63.259 Base-Backbone interact. energy: -0.413 local terms energy: -69.909562 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -229.160511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.160511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.160511 (E_RNA) where: Base-Base interactions energy: -152.499 where: short stacking energy: -58.894 Base-Backbone interact. energy: -0.006 local terms energy: -76.655341 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -82.821169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.821169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.821169 (E_RNA) where: Base-Base interactions energy: -36.337 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.410 local terms energy: -46.074771 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -81.786130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.786130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.786130 (E_RNA) where: Base-Base interactions energy: -31.990 where: short stacking energy: -18.962 Base-Backbone interact. energy: -0.104 local terms energy: -49.692347 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -269.897190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.897190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.897190 (E_RNA) where: Base-Base interactions energy: -185.404 where: short stacking energy: -74.815 Base-Backbone interact. energy: 0.540 local terms energy: -85.033778 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -266.270727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.270727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.270727 (E_RNA) where: Base-Base interactions energy: -184.009 where: short stacking energy: -76.282 Base-Backbone interact. energy: -0.363 local terms energy: -81.898980 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -260.802942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.802942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.802942 (E_RNA) where: Base-Base interactions energy: -181.604 where: short stacking energy: -71.478 Base-Backbone interact. energy: -0.104 local terms energy: -79.095267 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -257.066043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.066043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.066043 (E_RNA) where: Base-Base interactions energy: -176.746 where: short stacking energy: -78.728 Base-Backbone interact. energy: -0.002 local terms energy: -80.318040 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -22.358 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -253.635623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.635623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.635623 (E_RNA) where: Base-Base interactions energy: -181.054 where: short stacking energy: -65.757 Base-Backbone interact. energy: -0.040 local terms energy: -72.541646 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -248.212192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.212192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.212192 (E_RNA) where: Base-Base interactions energy: -175.760 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.005 local terms energy: -72.447219 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -18.229 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -253.202889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.202889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.202889 (E_RNA) where: Base-Base interactions energy: -181.633 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.829 local terms energy: -70.740684 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -9.444 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -236.798256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.798256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.798256 (E_RNA) where: Base-Base interactions energy: -162.268 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.005 local terms energy: -74.525499 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -84.955039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.955039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.955039 (E_RNA) where: Base-Base interactions energy: -27.321 where: short stacking energy: -24.331 Base-Backbone interact. energy: -0.706 local terms energy: -56.927759 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: 0.915 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: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -86.337173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.337173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.337173 (E_RNA) where: Base-Base interactions energy: -31.223 where: short stacking energy: -31.223 Base-Backbone interact. energy: 0.671 local terms energy: -55.785599 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -267.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.782719 (E_RNA) where: Base-Base interactions energy: -188.777 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.009 local terms energy: -78.995888 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -20.467 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -265.927626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.927626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.927626 (E_RNA) where: Base-Base interactions energy: -185.282 where: short stacking energy: -73.937 Base-Backbone interact. energy: -0.076 local terms energy: -80.569767 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -9.875 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -257.072066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.072066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.072066 (E_RNA) where: Base-Base interactions energy: -173.886 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.024 local terms energy: -83.161878 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -267.488081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.488081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.488081 (E_RNA) where: Base-Base interactions energy: -177.331 where: short stacking energy: -69.299 Base-Backbone interact. energy: -0.004 local terms energy: -90.152871 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -257.338909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.338909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.338909 (E_RNA) where: Base-Base interactions energy: -178.899 where: short stacking energy: -70.910 Base-Backbone interact. energy: -0.002 local terms energy: -78.437406 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -244.499505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.499505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.499505 (E_RNA) where: Base-Base interactions energy: -174.926 where: short stacking energy: -71.967 Base-Backbone interact. energy: -0.003 local terms energy: -69.570421 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -249.741146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.741146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.741146 (E_RNA) where: Base-Base interactions energy: -175.839 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.289 local terms energy: -73.612471 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -228.336405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.336405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.336405 (E_RNA) where: Base-Base interactions energy: -163.370 where: short stacking energy: -64.971 Base-Backbone interact. energy: -0.062 local terms energy: -64.905029 where: bonds (distance) C4'-P energy: -9.215 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -84.893500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.893500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.893500 (E_RNA) where: Base-Base interactions energy: -33.783 where: short stacking energy: -32.385 Base-Backbone interact. energy: -0.193 local terms energy: -50.918071 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -2.819 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -76.324121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.324121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.324121 (E_RNA) where: Base-Base interactions energy: -29.367 where: short stacking energy: -24.132 Base-Backbone interact. energy: -0.044 local terms energy: -46.913042 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -269.865522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.865522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.865522 (E_RNA) where: Base-Base interactions energy: -182.985 where: short stacking energy: -71.378 Base-Backbone interact. energy: -0.000 local terms energy: -86.880224 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -14.141 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -258.815398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.815398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.815398 (E_RNA) where: Base-Base interactions energy: -177.200 where: short stacking energy: -65.068 Base-Backbone interact. energy: -0.091 local terms energy: -81.524526 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -259.628276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.628276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.628276 (E_RNA) where: Base-Base interactions energy: -184.124 where: short stacking energy: -74.009 Base-Backbone interact. energy: -0.245 local terms energy: -75.258801 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -259.627644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.627644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.627644 (E_RNA) where: Base-Base interactions energy: -184.818 where: short stacking energy: -75.013 Base-Backbone interact. energy: -0.166 local terms energy: -74.643861 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -252.937308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.937308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.937308 (E_RNA) where: Base-Base interactions energy: -182.867 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.422 local terms energy: -69.648415 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -251.881876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.881876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.881876 (E_RNA) where: Base-Base interactions energy: -179.938 where: short stacking energy: -67.339 Base-Backbone interact. energy: -0.103 local terms energy: -71.841453 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -23.871 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -247.300576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.300576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.300576 (E_RNA) where: Base-Base interactions energy: -174.696 where: short stacking energy: -59.176 Base-Backbone interact. energy: -0.115 local terms energy: -72.489774 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -217.815778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.815778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.815778 (E_RNA) where: Base-Base interactions energy: -146.472 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.930 local terms energy: -70.413708 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -18.725 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: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -105.737314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.737314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.737314 (E_RNA) where: Base-Base interactions energy: -64.822 where: short stacking energy: -22.348 Base-Backbone interact. energy: -0.222 local terms energy: -40.693698 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -79.994183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.994183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.994183 (E_RNA) where: Base-Base interactions energy: -29.273 where: short stacking energy: -22.599 Base-Backbone interact. energy: -0.100 local terms energy: -50.620495 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -10.857 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -272.645441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.645441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.645441 (E_RNA) where: Base-Base interactions energy: -188.160 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.140 local terms energy: -84.346152 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -268.302697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.302697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.302697 (E_RNA) where: Base-Base interactions energy: -189.661 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.009 local terms energy: -78.633137 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -270.675638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.675638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.675638 (E_RNA) where: Base-Base interactions energy: -186.576 where: short stacking energy: -73.743 Base-Backbone interact. energy: -0.002 local terms energy: -84.098191 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -14.956 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: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -264.494290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.494290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.494290 (E_RNA) where: Base-Base interactions energy: -182.612 where: short stacking energy: -76.778 Base-Backbone interact. energy: 0.499 local terms energy: -82.381052 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -250.771954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.771954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.771954 (E_RNA) where: Base-Base interactions energy: -169.963 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.155 local terms energy: -80.654409 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -22.036 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -243.336445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.336445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.336445 (E_RNA) where: Base-Base interactions energy: -169.200 where: short stacking energy: -72.436 Base-Backbone interact. energy: -0.283 local terms energy: -73.854148 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -238.924067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.924067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.924067 (E_RNA) where: Base-Base interactions energy: -166.358 where: short stacking energy: -65.205 Base-Backbone interact. energy: -0.095 local terms energy: -72.471232 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -17.751 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: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -197.189058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.189058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.189058 (E_RNA) where: Base-Base interactions energy: -124.545 where: short stacking energy: -49.891 Base-Backbone interact. energy: -0.831 local terms energy: -71.812985 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -12.079 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -78.579729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.579729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.579729 (E_RNA) where: Base-Base interactions energy: -36.613 where: short stacking energy: -32.427 Base-Backbone interact. energy: -0.482 local terms energy: -41.484973 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -10.548 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -3.494 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -80.565975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.565975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.565975 (E_RNA) where: Base-Base interactions energy: -42.502 where: short stacking energy: -34.893 Base-Backbone interact. energy: 0.268 local terms energy: -38.331522 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -2.141 tors. eta vs tors. theta energy: 2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -272.880699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.880699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.880699 (E_RNA) where: Base-Base interactions energy: -187.452 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.002 local terms energy: -85.426319 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -267.000396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.000396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.000396 (E_RNA) where: Base-Base interactions energy: -186.328 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.222 local terms energy: -80.451051 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -264.940157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.940157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.940157 (E_RNA) where: Base-Base interactions energy: -185.561 where: short stacking energy: -71.857 Base-Backbone interact. energy: 0.418 local terms energy: -79.797497 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -249.650118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.650118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.650118 (E_RNA) where: Base-Base interactions energy: -173.468 where: short stacking energy: -68.087 Base-Backbone interact. energy: 0.043 local terms energy: -76.224892 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -254.857543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.857543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.857543 (E_RNA) where: Base-Base interactions energy: -183.722 where: short stacking energy: -75.126 Base-Backbone interact. energy: -0.129 local terms energy: -71.005904 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -8.776 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -242.814025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.814025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.814025 (E_RNA) where: Base-Base interactions energy: -167.287 where: short stacking energy: -72.806 Base-Backbone interact. energy: -0.002 local terms energy: -75.524552 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -246.807370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.807370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.807370 (E_RNA) where: Base-Base interactions energy: -172.961 where: short stacking energy: -70.396 Base-Backbone interact. energy: -0.000 local terms energy: -73.845698 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -208.778803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.778803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.778803 (E_RNA) where: Base-Base interactions energy: -134.737 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.008 local terms energy: -74.033874 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -18.106 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -100.731577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.731577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.731577 (E_RNA) where: Base-Base interactions energy: -43.111 where: short stacking energy: -28.989 Base-Backbone interact. energy: -0.168 local terms energy: -57.452547 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -10.690 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: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -79.241115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.241115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.241115 (E_RNA) where: Base-Base interactions energy: -24.512 where: short stacking energy: -23.365 Base-Backbone interact. energy: 1.114 local terms energy: -55.842351 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -272.384025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.384025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.384025 (E_RNA) where: Base-Base interactions energy: -189.972 where: short stacking energy: -79.606 Base-Backbone interact. energy: -0.202 local terms energy: -82.210060 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.799 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -266.869518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.869518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.869518 (E_RNA) where: Base-Base interactions energy: -178.877 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.001 local terms energy: -87.991847 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -22.149 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -255.788924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.788924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.788924 (E_RNA) where: Base-Base interactions energy: -182.510 where: short stacking energy: -76.529 Base-Backbone interact. energy: -0.124 local terms energy: -73.155483 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -263.751694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.751694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.751694 (E_RNA) where: Base-Base interactions energy: -178.918 where: short stacking energy: -72.700 Base-Backbone interact. energy: -0.003 local terms energy: -84.830942 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -20.099 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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -253.982984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.982984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.982984 (E_RNA) where: Base-Base interactions energy: -172.659 where: short stacking energy: -71.209 Base-Backbone interact. energy: -0.078 local terms energy: -81.246590 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -247.565621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.565621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.565621 (E_RNA) where: Base-Base interactions energy: -171.080 where: short stacking energy: -65.076 Base-Backbone interact. energy: -0.416 local terms energy: -76.069691 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -220.031837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.031837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.031837 (E_RNA) where: Base-Base interactions energy: -153.059 where: short stacking energy: -64.352 Base-Backbone interact. energy: -0.052 local terms energy: -66.921542 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -199.426759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.426759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.426759 (E_RNA) where: Base-Base interactions energy: -130.875 where: short stacking energy: -56.004 Base-Backbone interact. energy: -0.011 local terms energy: -68.541159 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -88.729442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.729442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.729442 (E_RNA) where: Base-Base interactions energy: -32.273 where: short stacking energy: -32.273 Base-Backbone interact. energy: -0.176 local terms energy: -56.280169 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -73.764669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.764669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.764669 (E_RNA) where: Base-Base interactions energy: -21.411 where: short stacking energy: -21.411 Base-Backbone interact. energy: -0.019 local terms energy: -52.335236 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -277.946762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.946762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.946762 (E_RNA) where: Base-Base interactions energy: -196.789 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.001 local terms energy: -81.156920 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -266.704060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.704060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.704060 (E_RNA) where: Base-Base interactions energy: -185.282 where: short stacking energy: -75.154 Base-Backbone interact. energy: -0.013 local terms energy: -81.409103 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -21.999 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -263.095915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.095915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.095915 (E_RNA) where: Base-Base interactions energy: -178.388 where: short stacking energy: -72.133 Base-Backbone interact. energy: -0.000 local terms energy: -84.707417 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -24.270 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: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -265.192019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.192019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.192019 (E_RNA) where: Base-Base interactions energy: -176.971 where: short stacking energy: -71.472 Base-Backbone interact. energy: -0.003 local terms energy: -88.217138 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -250.343979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.343979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.343979 (E_RNA) where: Base-Base interactions energy: -172.663 where: short stacking energy: -62.054 Base-Backbone interact. energy: -0.078 local terms energy: -77.603007 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -242.197283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.197283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.197283 (E_RNA) where: Base-Base interactions energy: -164.413 where: short stacking energy: -64.820 Base-Backbone interact. energy: -0.066 local terms energy: -77.718615 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -235.080137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.080137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.080137 (E_RNA) where: Base-Base interactions energy: -169.758 where: short stacking energy: -65.003 Base-Backbone interact. energy: -0.000 local terms energy: -65.321557 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -16.632 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: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -179.601928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.601928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.601928 (E_RNA) where: Base-Base interactions energy: -118.857 where: short stacking energy: -47.678 Base-Backbone interact. energy: 0.392 local terms energy: -61.137297 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -141.771956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.771956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.771956 (E_RNA) where: Base-Base interactions energy: -85.406 where: short stacking energy: -34.844 Base-Backbone interact. energy: -1.395 local terms energy: -54.970474 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -4.130 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -79.930328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.930328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.930328 (E_RNA) where: Base-Base interactions energy: -27.938 where: short stacking energy: -27.938 Base-Backbone interact. energy: -0.604 local terms energy: -51.388050 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -280.492311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.492311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.492311 (E_RNA) where: Base-Base interactions energy: -191.651 where: short stacking energy: -76.064 Base-Backbone interact. energy: -0.002 local terms energy: -88.839502 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -267.146895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.146895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.146895 (E_RNA) where: Base-Base interactions energy: -188.859 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.039 local terms energy: -78.248392 where: bonds (distance) C4'-P energy: -8.883 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -263.891303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.891303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.891303 (E_RNA) where: Base-Base interactions energy: -183.755 where: short stacking energy: -73.500 Base-Backbone interact. energy: -0.004 local terms energy: -80.132961 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -11.024 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: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -257.076809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.076809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.076809 (E_RNA) where: Base-Base interactions energy: -178.502 where: short stacking energy: -70.499 Base-Backbone interact. energy: -0.394 local terms energy: -78.180394 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -252.180479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.180479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.180479 (E_RNA) where: Base-Base interactions energy: -175.620 where: short stacking energy: -64.830 Base-Backbone interact. energy: 1.680 local terms energy: -78.240445 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -238.445440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.445440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.445440 (E_RNA) where: Base-Base interactions energy: -159.706 where: short stacking energy: -70.902 Base-Backbone interact. energy: -0.002 local terms energy: -78.737962 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -244.052986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.052986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.052986 (E_RNA) where: Base-Base interactions energy: -170.585 where: short stacking energy: -65.101 Base-Backbone interact. energy: -0.013 local terms energy: -73.455366 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -210.943014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.943014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.943014 (E_RNA) where: Base-Base interactions energy: -147.283 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.064 local terms energy: -63.596215 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -147.894935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.894935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.894935 (E_RNA) where: Base-Base interactions energy: -93.584 where: short stacking energy: -44.031 Base-Backbone interact. energy: -0.241 local terms energy: -54.070023 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -2.492 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -85.683690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.683690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.683690 (E_RNA) where: Base-Base interactions energy: -28.716 where: short stacking energy: -27.859 Base-Backbone interact. energy: 0.835 local terms energy: -57.802505 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -271.297963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.297963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.297963 (E_RNA) where: Base-Base interactions energy: -192.760 where: short stacking energy: -78.156 Base-Backbone interact. energy: 0.124 local terms energy: -78.661455 where: bonds (distance) C4'-P energy: -10.358 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.758 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: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -272.817128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.817128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.817128 (E_RNA) where: Base-Base interactions energy: -191.243 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.001 local terms energy: -81.573236 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -257.881340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.881340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.881340 (E_RNA) where: Base-Base interactions energy: -178.454 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.006 local terms energy: -79.421184 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -258.268330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.268330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.268330 (E_RNA) where: Base-Base interactions energy: -173.979 where: short stacking energy: -66.952 Base-Backbone interact. energy: -0.029 local terms energy: -84.260427 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -20.735 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: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -248.191509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.191509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.191509 (E_RNA) where: Base-Base interactions energy: -164.773 where: short stacking energy: -60.770 Base-Backbone interact. energy: -0.071 local terms energy: -83.347231 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -245.444325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.444325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.444325 (E_RNA) where: Base-Base interactions energy: -176.098 where: short stacking energy: -64.613 Base-Backbone interact. energy: -0.055 local terms energy: -69.291223 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -21.757 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -228.346464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.346464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.346464 (E_RNA) where: Base-Base interactions energy: -162.789 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.082 local terms energy: -65.475626 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -18.792 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: 249 Temperature: 1.250000 Total energy: -223.637977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.637977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.637977 (E_RNA) where: Base-Base interactions energy: -152.891 where: short stacking energy: -59.827 Base-Backbone interact. energy: -0.182 local terms energy: -70.565028 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -160.163782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.163782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.163782 (E_RNA) where: Base-Base interactions energy: -109.716 where: short stacking energy: -43.365 Base-Backbone interact. energy: -0.083 local terms energy: -50.365632 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -2.907 tors. eta vs tors. theta energy: -7.931 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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -76.525753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.525753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.525753 (E_RNA) where: Base-Base interactions energy: -22.323 where: short stacking energy: -22.323 Base-Backbone interact. energy: -0.198 local terms energy: -54.004540 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -7.117 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -268.188932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.188932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.188932 (E_RNA) where: Base-Base interactions energy: -187.654 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.001 local terms energy: -80.534019 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -11.614 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: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -264.532071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.532071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.532071 (E_RNA) where: Base-Base interactions energy: -186.540 where: short stacking energy: -77.112 Base-Backbone interact. energy: -0.010 local terms energy: -77.981817 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -23.311 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -258.331319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.331319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.331319 (E_RNA) where: Base-Base interactions energy: -185.382 where: short stacking energy: -70.198 Base-Backbone interact. energy: -0.264 local terms energy: -72.685499 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -261.550222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.550222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.550222 (E_RNA) where: Base-Base interactions energy: -185.126 where: short stacking energy: -75.396 Base-Backbone interact. energy: -0.103 local terms energy: -76.320941 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -8.754 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -23.770 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: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -254.461633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.461633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.461633 (E_RNA) where: Base-Base interactions energy: -179.134 where: short stacking energy: -71.841 Base-Backbone interact. energy: 0.954 local terms energy: -76.282147 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -228.039939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.039939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.039939 (E_RNA) where: Base-Base interactions energy: -155.515 where: short stacking energy: -58.057 Base-Backbone interact. energy: -0.944 local terms energy: -71.581113 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -15.786 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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -245.099054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.099054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.099054 (E_RNA) where: Base-Base interactions energy: -174.230 where: short stacking energy: -71.727 Base-Backbone interact. energy: -0.003 local terms energy: -70.865717 where: bonds (distance) C4'-P energy: -5.332 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -232.286732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.286732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.286732 (E_RNA) where: Base-Base interactions energy: -158.748 where: short stacking energy: -65.071 Base-Backbone interact. energy: -0.020 local terms energy: -73.518481 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -9.554 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: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -174.952726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.952726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.952726 (E_RNA) where: Base-Base interactions energy: -109.845 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.271 local terms energy: -64.837175 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -72.968729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.968729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.968729 (E_RNA) where: Base-Base interactions energy: -21.092 where: short stacking energy: -18.121 Base-Backbone interact. energy: 0.093 local terms energy: -51.969629 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: 0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -277.165211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.165211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.165211 (E_RNA) where: Base-Base interactions energy: -192.978 where: short stacking energy: -78.151 Base-Backbone interact. energy: -0.100 local terms energy: -84.087447 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -271.028759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.028759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.028759 (E_RNA) where: Base-Base interactions energy: -188.885 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.051 local terms energy: -82.092346 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -11.513 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: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -250.657453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.657453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.657453 (E_RNA) where: Base-Base interactions energy: -165.569 where: short stacking energy: -70.393 Base-Backbone interact. energy: -0.214 local terms energy: -84.875073 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -20.429 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -256.360328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.360328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.360328 (E_RNA) where: Base-Base interactions energy: -183.863 where: short stacking energy: -68.670 Base-Backbone interact. energy: -0.243 local terms energy: -72.254317 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -20.721 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -255.951417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.951417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.951417 (E_RNA) where: Base-Base interactions energy: -177.943 where: short stacking energy: -69.790 Base-Backbone interact. energy: 0.001 local terms energy: -78.009534 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -11.408 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: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -242.403005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.403005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.403005 (E_RNA) where: Base-Base interactions energy: -165.547 where: short stacking energy: -61.826 Base-Backbone interact. energy: -0.004 local terms energy: -76.852320 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -245.760310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.760310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.760310 (E_RNA) where: Base-Base interactions energy: -176.054 where: short stacking energy: -64.049 Base-Backbone interact. energy: -0.003 local terms energy: -69.703985 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -18.307 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -228.582068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.582068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.582068 (E_RNA) where: Base-Base interactions energy: -155.801 where: short stacking energy: -54.852 Base-Backbone interact. energy: -0.129 local terms energy: -72.651295 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -19.024 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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -197.113943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.113943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.113943 (E_RNA) where: Base-Base interactions energy: -132.173 where: short stacking energy: -53.063 Base-Backbone interact. energy: -0.709 local terms energy: -64.231417 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -14.228 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -84.700922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.700922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.700922 (E_RNA) where: Base-Base interactions energy: -32.193 where: short stacking energy: -32.022 Base-Backbone interact. energy: 1.192 local terms energy: -53.699837 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -9.725 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -261.244166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.244166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.244166 (E_RNA) where: Base-Base interactions energy: -184.869 where: short stacking energy: -69.605 Base-Backbone interact. energy: -0.001 local terms energy: -76.374104 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -265.396851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.396851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.396851 (E_RNA) where: Base-Base interactions energy: -185.420 where: short stacking energy: -71.206 Base-Backbone interact. energy: -0.062 local terms energy: -79.915035 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -263.655928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.655928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.655928 (E_RNA) where: Base-Base interactions energy: -184.064 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.005 local terms energy: -79.587327 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -23.695 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -248.946066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.946066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.946066 (E_RNA) where: Base-Base interactions energy: -172.415 where: short stacking energy: -75.310 Base-Backbone interact. energy: -0.249 local terms energy: -76.282397 where: bonds (distance) C4'-P energy: -8.302 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -254.522743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.522743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.522743 (E_RNA) where: Base-Base interactions energy: -171.722 where: short stacking energy: -65.648 Base-Backbone interact. energy: -0.122 local terms energy: -82.678328 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -244.428189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.428189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.428189 (E_RNA) where: Base-Base interactions energy: -172.408 where: short stacking energy: -69.624 Base-Backbone interact. energy: -0.095 local terms energy: -71.925281 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -244.717741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.717741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.717741 (E_RNA) where: Base-Base interactions energy: -170.858 where: short stacking energy: -62.310 Base-Backbone interact. energy: -0.005 local terms energy: -73.854373 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -19.046 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: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -215.515282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.515282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.515282 (E_RNA) where: Base-Base interactions energy: -142.841 where: short stacking energy: -61.584 Base-Backbone interact. energy: -0.354 local terms energy: -72.320699 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -221.383557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.383557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.383557 (E_RNA) where: Base-Base interactions energy: -163.894 where: short stacking energy: -58.625 Base-Backbone interact. energy: -0.220 local terms energy: -57.269301 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -79.548203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.548203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.548203 (E_RNA) where: Base-Base interactions energy: -25.511 where: short stacking energy: -18.345 Base-Backbone interact. energy: -0.171 local terms energy: -53.866692 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -7.691 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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -265.963588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.963588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.963588 (E_RNA) where: Base-Base interactions energy: -181.285 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.002 local terms energy: -84.677294 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -266.604151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.604151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.604151 (E_RNA) where: Base-Base interactions energy: -186.335 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.009 local terms energy: -80.259669 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -265.788353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.788353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.788353 (E_RNA) where: Base-Base interactions energy: -187.113 where: short stacking energy: -75.320 Base-Backbone interact. energy: -0.001 local terms energy: -78.674402 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -23.160 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -260.669047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.669047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.669047 (E_RNA) where: Base-Base interactions energy: -178.301 where: short stacking energy: -71.980 Base-Backbone interact. energy: -0.006 local terms energy: -82.362301 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -255.862879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.862879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.862879 (E_RNA) where: Base-Base interactions energy: -175.492 where: short stacking energy: -64.576 Base-Backbone interact. energy: -0.009 local terms energy: -80.361368 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -246.171236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.171236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.171236 (E_RNA) where: Base-Base interactions energy: -168.668 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.008 local terms energy: -77.495274 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -21.953 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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -248.712245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.712245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.712245 (E_RNA) where: Base-Base interactions energy: -176.737 where: short stacking energy: -68.106 Base-Backbone interact. energy: -0.014 local terms energy: -71.960564 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -245.168247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.168247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.168247 (E_RNA) where: Base-Base interactions energy: -173.963 where: short stacking energy: -56.906 Base-Backbone interact. energy: -0.095 local terms energy: -71.109944 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -226.593939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.593939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.593939 (E_RNA) where: Base-Base interactions energy: -155.793 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.002 local terms energy: -70.798286 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -82.043655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.043655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.043655 (E_RNA) where: Base-Base interactions energy: -31.259 where: short stacking energy: -27.744 Base-Backbone interact. energy: -0.217 local terms energy: -50.568017 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -266.090618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.090618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.090618 (E_RNA) where: Base-Base interactions energy: -191.669 where: short stacking energy: -76.384 Base-Backbone interact. energy: -0.149 local terms energy: -74.272292 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -269.303695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.303695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.303695 (E_RNA) where: Base-Base interactions energy: -187.067 where: short stacking energy: -72.413 Base-Backbone interact. energy: -0.004 local terms energy: -82.232543 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -260.287972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.287972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.287972 (E_RNA) where: Base-Base interactions energy: -178.851 where: short stacking energy: -70.629 Base-Backbone interact. energy: -0.023 local terms energy: -81.413233 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -258.846098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.846098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.846098 (E_RNA) where: Base-Base interactions energy: -175.170 where: short stacking energy: -69.022 Base-Backbone interact. energy: -0.161 local terms energy: -83.515157 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -23.252 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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -254.844739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.844739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.844739 (E_RNA) where: Base-Base interactions energy: -178.422 where: short stacking energy: -73.240 Base-Backbone interact. energy: -0.094 local terms energy: -76.328867 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -5.786 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -262.886529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.886529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.886529 (E_RNA) where: Base-Base interactions energy: -181.801 where: short stacking energy: -74.298 Base-Backbone interact. energy: -0.050 local terms energy: -81.035854 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -23.241 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -254.339439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.339439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.339439 (E_RNA) where: Base-Base interactions energy: -176.341 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.006 local terms energy: -77.992913 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -20.797 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: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -241.224871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.224871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.224871 (E_RNA) where: Base-Base interactions energy: -174.361 where: short stacking energy: -66.467 Base-Backbone interact. energy: -0.073 local terms energy: -66.790166 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -232.929198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.929198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.929198 (E_RNA) where: Base-Base interactions energy: -157.022 where: short stacking energy: -62.887 Base-Backbone interact. energy: -0.170 local terms energy: -75.736713 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -72.206336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.206336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.206336 (E_RNA) where: Base-Base interactions energy: -22.884 where: short stacking energy: -22.884 Base-Backbone interact. energy: -0.589 local terms energy: -48.733192 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -274.003458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.003458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.003458 (E_RNA) where: Base-Base interactions energy: -190.819 where: short stacking energy: -77.426 Base-Backbone interact. energy: -0.093 local terms energy: -83.091913 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -24.164 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -269.220880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.220880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.220880 (E_RNA) where: Base-Base interactions energy: -187.932 where: short stacking energy: -78.123 Base-Backbone interact. energy: -0.003 local terms energy: -81.285267 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -266.496333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.496333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.496333 (E_RNA) where: Base-Base interactions energy: -189.245 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.000 local terms energy: -77.251043 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -24.693 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -262.730939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.730939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.730939 (E_RNA) where: Base-Base interactions energy: -179.930 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.001 local terms energy: -82.800801 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -264.449800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.449800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.449800 (E_RNA) where: Base-Base interactions energy: -184.807 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.006 local terms energy: -79.637171 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -250.986404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.986404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.986404 (E_RNA) where: Base-Base interactions energy: -179.990 where: short stacking energy: -70.663 Base-Backbone interact. energy: -0.045 local terms energy: -70.951504 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -8.444 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: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -248.117608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.117608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.117608 (E_RNA) where: Base-Base interactions energy: -174.294 where: short stacking energy: -66.944 Base-Backbone interact. energy: -0.049 local terms energy: -73.774661 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -22.398 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -246.529530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.529530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.529530 (E_RNA) where: Base-Base interactions energy: -172.624 where: short stacking energy: -64.207 Base-Backbone interact. energy: -0.001 local terms energy: -73.904652 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -213.068920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.068920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.068920 (E_RNA) where: Base-Base interactions energy: -148.764 where: short stacking energy: -57.250 Base-Backbone interact. energy: -0.001 local terms energy: -64.303857 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -86.517553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.517553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.517553 (E_RNA) where: Base-Base interactions energy: -30.977 where: short stacking energy: -22.479 Base-Backbone interact. energy: -0.074 local terms energy: -55.467012 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -272.719557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.719557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.719557 (E_RNA) where: Base-Base interactions energy: -188.595 where: short stacking energy: -74.636 Base-Backbone interact. energy: -0.061 local terms energy: -84.063448 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -266.499811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.499811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.499811 (E_RNA) where: Base-Base interactions energy: -188.155 where: short stacking energy: -76.277 Base-Backbone interact. energy: 0.372 local terms energy: -78.716804 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -12.441 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -266.556361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.556361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.556361 (E_RNA) where: Base-Base interactions energy: -189.374 where: short stacking energy: -77.915 Base-Backbone interact. energy: -0.010 local terms energy: -77.172426 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -247.488414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.488414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.488414 (E_RNA) where: Base-Base interactions energy: -175.402 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.009 local terms energy: -72.077546 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -236.223200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.223200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.223200 (E_RNA) where: Base-Base interactions energy: -160.485 where: short stacking energy: -68.582 Base-Backbone interact. energy: -0.319 local terms energy: -75.418629 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -250.584127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.584127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.584127 (E_RNA) where: Base-Base interactions energy: -176.894 where: short stacking energy: -69.084 Base-Backbone interact. energy: -0.010 local terms energy: -73.680032 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -22.428 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -225.145818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.145818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.145818 (E_RNA) where: Base-Base interactions energy: -167.980 where: short stacking energy: -61.980 Base-Backbone interact. energy: -0.125 local terms energy: -57.040141 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -3.731 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -240.969959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.969959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.969959 (E_RNA) where: Base-Base interactions energy: -169.648 where: short stacking energy: -66.699 Base-Backbone interact. energy: -0.001 local terms energy: -71.320579 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -219.031839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.031839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.031839 (E_RNA) where: Base-Base interactions energy: -152.743 where: short stacking energy: -54.896 Base-Backbone interact. energy: -0.854 local terms energy: -65.435342 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -77.175133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.175133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.175133 (E_RNA) where: Base-Base interactions energy: -39.125 where: short stacking energy: -20.405 Base-Backbone interact. energy: 1.091 local terms energy: -39.140657 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: 4.701 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -270.810411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.810411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.810411 (E_RNA) where: Base-Base interactions energy: -191.691 where: short stacking energy: -76.258 Base-Backbone interact. energy: -0.106 local terms energy: -79.014010 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -264.845982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.845982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.845982 (E_RNA) where: Base-Base interactions energy: -182.279 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.008 local terms energy: -82.559508 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -260.744270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.744270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.744270 (E_RNA) where: Base-Base interactions energy: -176.510 where: short stacking energy: -71.133 Base-Backbone interact. energy: -0.014 local terms energy: -84.220764 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -22.047 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -259.306122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.306122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.306122 (E_RNA) where: Base-Base interactions energy: -179.862 where: short stacking energy: -69.639 Base-Backbone interact. energy: -0.345 local terms energy: -79.098895 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -258.740186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.740186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.740186 (E_RNA) where: Base-Base interactions energy: -188.355 where: short stacking energy: -72.234 Base-Backbone interact. energy: -0.057 local terms energy: -70.328408 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -23.168 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -237.292109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.292109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.292109 (E_RNA) where: Base-Base interactions energy: -161.456 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.003 local terms energy: -75.833020 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -8.317 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -224.367896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.367896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.367896 (E_RNA) where: Base-Base interactions energy: -146.848 where: short stacking energy: -58.634 Base-Backbone interact. energy: -0.078 local terms energy: -77.442146 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -237.333527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.333527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.333527 (E_RNA) where: Base-Base interactions energy: -163.720 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.097 local terms energy: -73.516262 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -227.646744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.646744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.646744 (E_RNA) where: Base-Base interactions energy: -160.996 where: short stacking energy: -59.308 Base-Backbone interact. energy: -0.796 local terms energy: -65.854880 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -73.559323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.559323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.559323 (E_RNA) where: Base-Base interactions energy: -24.123 where: short stacking energy: -17.368 Base-Backbone interact. energy: -0.924 local terms energy: -48.512942 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -268.224106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.224106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.224106 (E_RNA) where: Base-Base interactions energy: -184.761 where: short stacking energy: -77.090 Base-Backbone interact. energy: -0.000 local terms energy: -83.462690 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -265.141857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.141857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.141857 (E_RNA) where: Base-Base interactions energy: -180.821 where: short stacking energy: -73.019 Base-Backbone interact. energy: -0.575 local terms energy: -83.746553 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -264.902000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.902000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.902000 (E_RNA) where: Base-Base interactions energy: -184.063 where: short stacking energy: -75.185 Base-Backbone interact. energy: 0.500 local terms energy: -81.339178 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -262.537796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.537796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.537796 (E_RNA) where: Base-Base interactions energy: -182.520 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.111 local terms energy: -79.906175 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -253.867791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.867791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.867791 (E_RNA) where: Base-Base interactions energy: -173.409 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.175 local terms energy: -80.284296 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -244.708369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.708369 (E_RNA) where: Base-Base interactions energy: -169.458 where: short stacking energy: -69.171 Base-Backbone interact. energy: -0.184 local terms energy: -75.066123 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -241.174119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.174119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.174119 (E_RNA) where: Base-Base interactions energy: -172.449 where: short stacking energy: -67.034 Base-Backbone interact. energy: -0.005 local terms energy: -68.719797 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -10.407 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -215.146363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.146363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.146363 (E_RNA) where: Base-Base interactions energy: -151.571 where: short stacking energy: -57.899 Base-Backbone interact. energy: -0.025 local terms energy: -63.550611 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -228.192381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.192381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.192381 (E_RNA) where: Base-Base interactions energy: -164.788 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.004 local terms energy: -63.400421 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -76.909223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.909223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.909223 (E_RNA) where: Base-Base interactions energy: -26.494 where: short stacking energy: -21.436 Base-Backbone interact. energy: -0.452 local terms energy: -49.963626 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -8.814 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: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -268.565537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.565537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.565537 (E_RNA) where: Base-Base interactions energy: -188.671 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.348 local terms energy: -79.545597 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -268.375704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.375704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.375704 (E_RNA) where: Base-Base interactions energy: -184.084 where: short stacking energy: -76.490 Base-Backbone interact. energy: -0.009 local terms energy: -84.282919 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -268.667075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.667075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.667075 (E_RNA) where: Base-Base interactions energy: -184.918 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.521 local terms energy: -83.228705 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -261.821549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.821549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.821549 (E_RNA) where: Base-Base interactions energy: -180.072 where: short stacking energy: -67.640 Base-Backbone interact. energy: -0.617 local terms energy: -81.132500 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -261.276587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.276587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.276587 (E_RNA) where: Base-Base interactions energy: -183.532 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.019 local terms energy: -77.725815 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -242.299448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.299448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.299448 (E_RNA) where: Base-Base interactions energy: -171.472 where: short stacking energy: -65.983 Base-Backbone interact. energy: -0.186 local terms energy: -70.641047 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -242.661199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.661199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.661199 (E_RNA) where: Base-Base interactions energy: -166.162 where: short stacking energy: -63.232 Base-Backbone interact. energy: -0.008 local terms energy: -76.491042 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -237.070912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.070912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.070912 (E_RNA) where: Base-Base interactions energy: -165.595 where: short stacking energy: -60.630 Base-Backbone interact. energy: -0.068 local terms energy: -71.407699 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -18.802 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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -219.768259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.768259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.768259 (E_RNA) where: Base-Base interactions energy: -149.671 where: short stacking energy: -61.400 Base-Backbone interact. energy: -0.128 local terms energy: -69.968905 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -17.564 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: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -78.706678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.706678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.706678 (E_RNA) where: Base-Base interactions energy: -31.865 where: short stacking energy: -11.572 Base-Backbone interact. energy: -0.147 local terms energy: -46.694917 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -9.661 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -271.251998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.251998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.251998 (E_RNA) where: Base-Base interactions energy: -190.372 where: short stacking energy: -76.102 Base-Backbone interact. energy: -0.093 local terms energy: -80.786760 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -6.114 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -269.566620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.566620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.566620 (E_RNA) where: Base-Base interactions energy: -186.524 where: short stacking energy: -74.560 Base-Backbone interact. energy: -0.042 local terms energy: -83.000193 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -266.858650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.858650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.858650 (E_RNA) where: Base-Base interactions energy: -183.205 where: short stacking energy: -71.688 Base-Backbone interact. energy: -0.001 local terms energy: -83.652882 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -262.954540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.954540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.954540 (E_RNA) where: Base-Base interactions energy: -181.219 where: short stacking energy: -70.961 Base-Backbone interact. energy: -0.020 local terms energy: -81.715916 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -20.171 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -243.269590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.269590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.269590 (E_RNA) where: Base-Base interactions energy: -173.732 where: short stacking energy: -64.502 Base-Backbone interact. energy: -0.043 local terms energy: -69.494516 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -11.065 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: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -219.966725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.966725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.966725 (E_RNA) where: Base-Base interactions energy: -151.949 where: short stacking energy: -60.817 Base-Backbone interact. energy: -1.343 local terms energy: -66.674408 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -236.029414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.029414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.029414 (E_RNA) where: Base-Base interactions energy: -164.121 where: short stacking energy: -60.531 Base-Backbone interact. energy: -0.128 local terms energy: -71.780675 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -19.369 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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -242.817968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.817968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.817968 (E_RNA) where: Base-Base interactions energy: -166.830 where: short stacking energy: -66.541 Base-Backbone interact. energy: -0.002 local terms energy: -75.985249 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -202.832975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.832975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.832975 (E_RNA) where: Base-Base interactions energy: -140.830 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.045 local terms energy: -61.958625 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -2.628 tors. eta vs tors. theta energy: -17.516 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -84.937020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.937020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.937020 (E_RNA) where: Base-Base interactions energy: -27.937 where: short stacking energy: -26.326 Base-Backbone interact. energy: -0.142 local terms energy: -56.857698 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -268.874040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.874040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.874040 (E_RNA) where: Base-Base interactions energy: -184.735 where: short stacking energy: -71.073 Base-Backbone interact. energy: -0.008 local terms energy: -84.131083 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -13.142 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: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -266.333757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.333757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.333757 (E_RNA) where: Base-Base interactions energy: -181.637 where: short stacking energy: -75.227 Base-Backbone interact. energy: 0.205 local terms energy: -84.901389 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -262.947165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.947165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.947165 (E_RNA) where: Base-Base interactions energy: -184.373 where: short stacking energy: -68.827 Base-Backbone interact. energy: 0.896 local terms energy: -79.470095 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -258.548951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.548951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.548951 (E_RNA) where: Base-Base interactions energy: -178.432 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.001 local terms energy: -80.116702 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -252.660728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.660728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.660728 (E_RNA) where: Base-Base interactions energy: -182.650 where: short stacking energy: -70.956 Base-Backbone interact. energy: -0.001 local terms energy: -70.010209 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -254.855472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.855472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.855472 (E_RNA) where: Base-Base interactions energy: -176.063 where: short stacking energy: -66.245 Base-Backbone interact. energy: -0.100 local terms energy: -78.692324 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -12.082 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -225.531660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.531660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.531660 (E_RNA) where: Base-Base interactions energy: -150.992 where: short stacking energy: -63.842 Base-Backbone interact. energy: -0.071 local terms energy: -74.469031 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -200.708323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.708323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.708323 (E_RNA) where: Base-Base interactions energy: -139.583 where: short stacking energy: -56.054 Base-Backbone interact. energy: -0.101 local terms energy: -61.023884 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -15.399 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -219.070165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.070165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.070165 (E_RNA) where: Base-Base interactions energy: -158.379 where: short stacking energy: -60.095 Base-Backbone interact. energy: 0.442 local terms energy: -61.133439 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -5.574 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -82.312790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.312790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.312790 (E_RNA) where: Base-Base interactions energy: -33.519 where: short stacking energy: -17.509 Base-Backbone interact. energy: 1.005 local terms energy: -49.798802 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -7.369 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -271.404177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.404177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.404177 (E_RNA) where: Base-Base interactions energy: -184.387 where: short stacking energy: -71.034 Base-Backbone interact. energy: -0.007 local terms energy: -87.010732 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -22.601 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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -267.743154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.743154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.743154 (E_RNA) where: Base-Base interactions energy: -179.807 where: short stacking energy: -66.687 Base-Backbone interact. energy: -0.208 local terms energy: -87.727754 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -265.926159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.926159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.926159 (E_RNA) where: Base-Base interactions energy: -188.627 where: short stacking energy: -74.623 Base-Backbone interact. energy: -0.018 local terms energy: -77.280835 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -23.433 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -252.469134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.469134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.469134 (E_RNA) where: Base-Base interactions energy: -175.260 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.031 local terms energy: -77.178339 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -254.590748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.590748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.590748 (E_RNA) where: Base-Base interactions energy: -181.193 where: short stacking energy: -69.878 Base-Backbone interact. energy: -0.241 local terms energy: -73.156454 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -18.062 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -247.805973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.805973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.805973 (E_RNA) where: Base-Base interactions energy: -171.463 where: short stacking energy: -67.885 Base-Backbone interact. energy: -0.061 local terms energy: -76.282534 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -8.826 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -236.087893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.087893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.087893 (E_RNA) where: Base-Base interactions energy: -166.868 where: short stacking energy: -61.370 Base-Backbone interact. energy: -0.101 local terms energy: -69.119251 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -6.133 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -217.804106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.804106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.804106 (E_RNA) where: Base-Base interactions energy: -151.366 where: short stacking energy: -58.409 Base-Backbone interact. energy: -0.161 local terms energy: -66.277664 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -221.254725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.254725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.254725 (E_RNA) where: Base-Base interactions energy: -144.193 where: short stacking energy: -58.785 Base-Backbone interact. energy: -0.480 local terms energy: -76.581978 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -84.604882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.604882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.604882 (E_RNA) where: Base-Base interactions energy: -38.560 where: short stacking energy: -27.867 Base-Backbone interact. energy: -0.022 local terms energy: -46.022356 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -271.255410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.255410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.255410 (E_RNA) where: Base-Base interactions energy: -185.572 where: short stacking energy: -75.009 Base-Backbone interact. energy: -0.015 local terms energy: -85.668387 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -266.613060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.613060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.613060 (E_RNA) where: Base-Base interactions energy: -188.331 where: short stacking energy: -76.442 Base-Backbone interact. energy: -0.071 local terms energy: -78.210598 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -20.930 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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -263.235828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.235828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.235828 (E_RNA) where: Base-Base interactions energy: -185.114 where: short stacking energy: -79.104 Base-Backbone interact. energy: -0.187 local terms energy: -77.935168 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -267.805554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.805554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.805554 (E_RNA) where: Base-Base interactions energy: -182.398 where: short stacking energy: -71.948 Base-Backbone interact. energy: -0.168 local terms energy: -85.239635 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -20.381 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -257.454627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.454627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.454627 (E_RNA) where: Base-Base interactions energy: -179.058 where: short stacking energy: -66.374 Base-Backbone interact. energy: -0.255 local terms energy: -78.141715 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -239.144826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.144826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.144826 (E_RNA) where: Base-Base interactions energy: -158.985 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.117 local terms energy: -80.042550 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -226.801238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.801238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.801238 (E_RNA) where: Base-Base interactions energy: -156.428 where: short stacking energy: -61.759 Base-Backbone interact. energy: -0.014 local terms energy: -70.359994 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -194.294456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.294456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.294456 (E_RNA) where: Base-Base interactions energy: -125.083 where: short stacking energy: -46.987 Base-Backbone interact. energy: -0.061 local terms energy: -69.150692 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -216.831481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.831481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.831481 (E_RNA) where: Base-Base interactions energy: -158.149 where: short stacking energy: -62.927 Base-Backbone interact. energy: 0.797 local terms energy: -59.479049 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -72.200677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.200677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.200677 (E_RNA) where: Base-Base interactions energy: -24.322 where: short stacking energy: -22.194 Base-Backbone interact. energy: -1.148 local terms energy: -46.730914 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: 3.329 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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -273.904346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.904346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.904346 (E_RNA) where: Base-Base interactions energy: -192.319 where: short stacking energy: -78.985 Base-Backbone interact. energy: -0.124 local terms energy: -81.461685 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -9.349 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: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -265.234262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.234262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.234262 (E_RNA) where: Base-Base interactions energy: -186.111 where: short stacking energy: -72.303 Base-Backbone interact. energy: -0.088 local terms energy: -79.035882 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -263.437587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.437587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.437587 (E_RNA) where: Base-Base interactions energy: -184.666 where: short stacking energy: -72.483 Base-Backbone interact. energy: -0.002 local terms energy: -78.769407 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -257.196059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.196059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.196059 (E_RNA) where: Base-Base interactions energy: -176.266 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.007 local terms energy: -80.923200 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -235.562260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.562260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.562260 (E_RNA) where: Base-Base interactions energy: -158.578 where: short stacking energy: -64.834 Base-Backbone interact. energy: -0.003 local terms energy: -76.981248 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -246.582566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.582566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.582566 (E_RNA) where: Base-Base interactions energy: -170.937 where: short stacking energy: -67.436 Base-Backbone interact. energy: -0.003 local terms energy: -75.642579 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -249.782222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.782222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.782222 (E_RNA) where: Base-Base interactions energy: -173.540 where: short stacking energy: -69.673 Base-Backbone interact. energy: -0.001 local terms energy: -76.240833 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -10.532 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -222.163508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.163508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.163508 (E_RNA) where: Base-Base interactions energy: -158.502 where: short stacking energy: -58.321 Base-Backbone interact. energy: -0.044 local terms energy: -63.617376 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -232.236150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.236150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.236150 (E_RNA) where: Base-Base interactions energy: -156.494 where: short stacking energy: -59.335 Base-Backbone interact. energy: -0.082 local terms energy: -75.659932 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -17.039 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -75.723969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.723969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.723969 (E_RNA) where: Base-Base interactions energy: -28.831 where: short stacking energy: -23.852 Base-Backbone interact. energy: -0.061 local terms energy: -46.831335 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: 2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -271.452102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.452102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.452102 (E_RNA) where: Base-Base interactions energy: -186.721 where: short stacking energy: -76.306 Base-Backbone interact. energy: -0.001 local terms energy: -84.730388 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -265.511306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.511306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.511306 (E_RNA) where: Base-Base interactions energy: -187.293 where: short stacking energy: -75.746 Base-Backbone interact. energy: -0.180 local terms energy: -78.037471 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -24.028 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -262.439958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.439958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.439958 (E_RNA) where: Base-Base interactions energy: -187.448 where: short stacking energy: -75.105 Base-Backbone interact. energy: -0.006 local terms energy: -74.985802 where: bonds (distance) C4'-P energy: -9.111 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -24.878 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: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -256.864814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.864814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.864814 (E_RNA) where: Base-Base interactions energy: -176.191 where: short stacking energy: -70.742 Base-Backbone interact. energy: -0.098 local terms energy: -80.575813 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -243.574695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.574695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.574695 (E_RNA) where: Base-Base interactions energy: -168.917 where: short stacking energy: -68.205 Base-Backbone interact. energy: -0.566 local terms energy: -74.091212 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -246.742902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.742902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.742902 (E_RNA) where: Base-Base interactions energy: -170.703 where: short stacking energy: -65.635 Base-Backbone interact. energy: 1.182 local terms energy: -77.221350 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -20.497 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -247.565095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.565095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.565095 (E_RNA) where: Base-Base interactions energy: -172.254 where: short stacking energy: -63.131 Base-Backbone interact. energy: -0.017 local terms energy: -75.294134 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -245.339842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.339842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.339842 (E_RNA) where: Base-Base interactions energy: -173.356 where: short stacking energy: -70.252 Base-Backbone interact. energy: -0.096 local terms energy: -71.888176 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -20.780 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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -214.073920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.073920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.073920 (E_RNA) where: Base-Base interactions energy: -139.041 where: short stacking energy: -54.593 Base-Backbone interact. energy: -0.020 local terms energy: -75.012282 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -88.669620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.669620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.669620 (E_RNA) where: Base-Base interactions energy: -34.688 where: short stacking energy: -29.772 Base-Backbone interact. energy: 0.565 local terms energy: -54.546847 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -268.161857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.161857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.161857 (E_RNA) where: Base-Base interactions energy: -182.524 where: short stacking energy: -72.655 Base-Backbone interact. energy: 0.755 local terms energy: -86.393036 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -25.235 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: 266 Temperature: 0.950000 Total energy: -264.871435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.871435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.871435 (E_RNA) where: Base-Base interactions energy: -182.167 where: short stacking energy: -72.168 Base-Backbone interact. energy: -0.001 local terms energy: -82.703340 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -261.425862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.425862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.425862 (E_RNA) where: Base-Base interactions energy: -184.926 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.006 local terms energy: -76.494102 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -263.159833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.159833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.159833 (E_RNA) where: Base-Base interactions energy: -187.868 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.012 local terms energy: -75.279767 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -247.919449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.919449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.919449 (E_RNA) where: Base-Base interactions energy: -170.338 where: short stacking energy: -71.856 Base-Backbone interact. energy: -0.501 local terms energy: -77.081137 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -20.186 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -251.151171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.151171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.151171 (E_RNA) where: Base-Base interactions energy: -176.472 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.108 local terms energy: -74.571235 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -21.095 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -243.675739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.675739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.675739 (E_RNA) where: Base-Base interactions energy: -168.196 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.017 local terms energy: -75.462525 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -228.447726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.447726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.447726 (E_RNA) where: Base-Base interactions energy: -153.289 where: short stacking energy: -62.510 Base-Backbone interact. energy: -0.128 local terms energy: -75.031003 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -227.849280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.849280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.849280 (E_RNA) where: Base-Base interactions energy: -156.196 where: short stacking energy: -54.647 Base-Backbone interact. energy: -0.334 local terms energy: -71.319095 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -86.169815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.169815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.169815 (E_RNA) where: Base-Base interactions energy: -31.824 where: short stacking energy: -15.251 Base-Backbone interact. energy: 0.183 local terms energy: -54.529655 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -14.431 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: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -272.056853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.056853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.056853 (E_RNA) where: Base-Base interactions energy: -191.868 where: short stacking energy: -78.891 Base-Backbone interact. energy: -0.002 local terms energy: -80.186498 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -265.623593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.623593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.623593 (E_RNA) where: Base-Base interactions energy: -184.363 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.040 local terms energy: -81.220528 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -257.871300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.871300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.871300 (E_RNA) where: Base-Base interactions energy: -183.311 where: short stacking energy: -72.155 Base-Backbone interact. energy: -0.002 local terms energy: -74.558088 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -255.586777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.586777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.586777 (E_RNA) where: Base-Base interactions energy: -180.574 where: short stacking energy: -73.133 Base-Backbone interact. energy: -0.011 local terms energy: -75.001610 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -21.615 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: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -259.197076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.197076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.197076 (E_RNA) where: Base-Base interactions energy: -179.448 where: short stacking energy: -74.061 Base-Backbone interact. energy: -0.002 local terms energy: -79.747231 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -9.480 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: 267 Temperature: 1.150000 Total energy: -254.891886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.891886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.891886 (E_RNA) where: Base-Base interactions energy: -179.850 where: short stacking energy: -71.169 Base-Backbone interact. energy: -0.002 local terms energy: -75.039973 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -239.238170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.238170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.238170 (E_RNA) where: Base-Base interactions energy: -164.856 where: short stacking energy: -71.607 Base-Backbone interact. energy: -0.051 local terms energy: -74.331240 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -215.353386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.353386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.353386 (E_RNA) where: Base-Base interactions energy: -148.594 where: short stacking energy: -61.576 Base-Backbone interact. energy: -0.108 local terms energy: -66.651569 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -9.409 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -235.689286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.689286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.689286 (E_RNA) where: Base-Base interactions energy: -162.817 where: short stacking energy: -62.906 Base-Backbone interact. energy: -0.080 local terms energy: -72.792195 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -10.665 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -67.611850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.611850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.611850 (E_RNA) where: Base-Base interactions energy: -29.347 where: short stacking energy: -20.775 Base-Backbone interact. energy: -0.906 local terms energy: -37.359183 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: 5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -274.065042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.065042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.065042 (E_RNA) where: Base-Base interactions energy: -189.588 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.010 local terms energy: -84.467637 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -23.340 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: 268 Temperature: 0.950000 Total energy: -269.295304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.295304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.295304 (E_RNA) where: Base-Base interactions energy: -184.001 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.001 local terms energy: -85.293659 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -25.343 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: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -260.923961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.923961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.923961 (E_RNA) where: Base-Base interactions energy: -183.104 where: short stacking energy: -71.355 Base-Backbone interact. energy: -0.101 local terms energy: -77.719064 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -259.210873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.210873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.210873 (E_RNA) where: Base-Base interactions energy: -180.435 where: short stacking energy: -71.616 Base-Backbone interact. energy: -0.000 local terms energy: -78.775617 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -252.168189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.168189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.168189 (E_RNA) where: Base-Base interactions energy: -179.815 where: short stacking energy: -70.031 Base-Backbone interact. energy: -0.002 local terms energy: -72.351078 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -250.788020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.788020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.788020 (E_RNA) where: Base-Base interactions energy: -171.622 where: short stacking energy: -66.991 Base-Backbone interact. energy: -0.050 local terms energy: -79.115641 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -242.873464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.873464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.873464 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -69.026 Base-Backbone interact. energy: -0.703 local terms energy: -80.110654 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -224.890317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.890317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.890317 (E_RNA) where: Base-Base interactions energy: -153.880 where: short stacking energy: -61.512 Base-Backbone interact. energy: -0.124 local terms energy: -70.886881 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -18.811 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: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -212.359296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.359296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.359296 (E_RNA) where: Base-Base interactions energy: -154.195 where: short stacking energy: -54.802 Base-Backbone interact. energy: -0.648 local terms energy: -57.515693 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -14.671 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -76.680325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.680325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.680325 (E_RNA) where: Base-Base interactions energy: -20.502 where: short stacking energy: -20.405 Base-Backbone interact. energy: -0.210 local terms energy: -55.968443 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -270.035863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.035863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.035863 (E_RNA) where: Base-Base interactions energy: -181.751 where: short stacking energy: -75.284 Base-Backbone interact. energy: -0.005 local terms energy: -88.280149 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -269.360926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.360926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.360926 (E_RNA) where: Base-Base interactions energy: -186.127 where: short stacking energy: -75.022 Base-Backbone interact. energy: -0.000 local terms energy: -83.233565 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -21.967 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -260.563591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.563591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.563591 (E_RNA) where: Base-Base interactions energy: -183.449 where: short stacking energy: -74.100 Base-Backbone interact. energy: -0.259 local terms energy: -76.855546 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -260.918281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.918281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.918281 (E_RNA) where: Base-Base interactions energy: -187.212 where: short stacking energy: -75.416 Base-Backbone interact. energy: 0.827 local terms energy: -74.532795 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -20.751 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: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -246.631256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.631256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.631256 (E_RNA) where: Base-Base interactions energy: -174.399 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.101 local terms energy: -72.131508 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -19.724 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -253.011596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.011596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.011596 (E_RNA) where: Base-Base interactions energy: -175.795 where: short stacking energy: -63.600 Base-Backbone interact. energy: -0.099 local terms energy: -77.118002 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -234.863479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.863479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.863479 (E_RNA) where: Base-Base interactions energy: -164.851 where: short stacking energy: -68.164 Base-Backbone interact. energy: -0.002 local terms energy: -70.010802 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -236.095835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.095835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.095835 (E_RNA) where: Base-Base interactions energy: -167.181 where: short stacking energy: -61.292 Base-Backbone interact. energy: -0.106 local terms energy: -68.808921 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -197.801361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.801361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.801361 (E_RNA) where: Base-Base interactions energy: -141.849 where: short stacking energy: -58.774 Base-Backbone interact. energy: -0.019 local terms energy: -55.933000 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -3.042 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -83.117834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.117834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.117834 (E_RNA) where: Base-Base interactions energy: -26.245 where: short stacking energy: -24.159 Base-Backbone interact. energy: -0.100 local terms energy: -56.773519 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -6.783 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -270.427132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.427132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.427132 (E_RNA) where: Base-Base interactions energy: -189.431 where: short stacking energy: -71.183 Base-Backbone interact. energy: -0.100 local terms energy: -80.896129 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -268.974593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.974593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.974593 (E_RNA) where: Base-Base interactions energy: -186.629 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.831 local terms energy: -81.514634 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -264.749487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.749487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.749487 (E_RNA) where: Base-Base interactions energy: -185.026 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.200 local terms energy: -79.523840 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -262.706504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.706504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.706504 (E_RNA) where: Base-Base interactions energy: -187.033 where: short stacking energy: -75.884 Base-Backbone interact. energy: -0.026 local terms energy: -75.646993 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -252.224995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.224995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.224995 (E_RNA) where: Base-Base interactions energy: -171.444 where: short stacking energy: -64.497 Base-Backbone interact. energy: -0.003 local terms energy: -80.778257 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -21.343 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -242.313718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.313718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.313718 (E_RNA) where: Base-Base interactions energy: -169.484 where: short stacking energy: -66.741 Base-Backbone interact. energy: -0.001 local terms energy: -72.828547 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -239.729075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.729075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.729075 (E_RNA) where: Base-Base interactions energy: -166.571 where: short stacking energy: -63.989 Base-Backbone interact. energy: 2.200 local terms energy: -75.357639 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -18.812 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -223.515558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.515558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.515558 (E_RNA) where: Base-Base interactions energy: -150.747 where: short stacking energy: -61.933 Base-Backbone interact. energy: -0.067 local terms energy: -72.701515 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -203.135521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.135521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.135521 (E_RNA) where: Base-Base interactions energy: -140.949 where: short stacking energy: -56.058 Base-Backbone interact. energy: -0.309 local terms energy: -61.877476 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -6.204 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -75.268786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.268786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.268786 (E_RNA) where: Base-Base interactions energy: -27.199 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.074 local terms energy: -47.995653 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -5.659 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -267.591816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.591816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.591816 (E_RNA) where: Base-Base interactions energy: -186.217 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.013 local terms energy: -81.361949 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -271.775509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.775509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.775509 (E_RNA) where: Base-Base interactions energy: -191.707 where: short stacking energy: -73.634 Base-Backbone interact. energy: -0.003 local terms energy: -80.065467 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -259.499464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.499464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.499464 (E_RNA) where: Base-Base interactions energy: -179.235 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.013 local terms energy: -80.251571 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -260.563925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.563925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.563925 (E_RNA) where: Base-Base interactions energy: -184.316 where: short stacking energy: -75.819 Base-Backbone interact. energy: -0.601 local terms energy: -75.647582 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -254.372449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.372449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.372449 (E_RNA) where: Base-Base interactions energy: -177.430 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.044 local terms energy: -76.899189 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -23.270 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -261.064690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.064690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.064690 (E_RNA) where: Base-Base interactions energy: -176.686 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.002 local terms energy: -84.376388 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -246.059266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.059266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.059266 (E_RNA) where: Base-Base interactions energy: -173.766 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.001 local terms energy: -72.292074 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -215.486460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.486460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.486460 (E_RNA) where: Base-Base interactions energy: -158.783 where: short stacking energy: -56.209 Base-Backbone interact. energy: -0.034 local terms energy: -56.669781 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -9.267 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -156.892671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.892671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.892671 (E_RNA) where: Base-Base interactions energy: -103.511 where: short stacking energy: -45.696 Base-Backbone interact. energy: -0.079 local terms energy: -53.303056 where: bonds (distance) C4'-P energy: -7.957 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -75.493639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.493639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.493639 (E_RNA) where: Base-Base interactions energy: -20.316 where: short stacking energy: -19.745 Base-Backbone interact. energy: -0.078 local terms energy: -55.100140 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -265.993138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.993138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.993138 (E_RNA) where: Base-Base interactions energy: -182.804 where: short stacking energy: -69.056 Base-Backbone interact. energy: -0.089 local terms energy: -83.100278 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -18.918 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -267.235467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.235467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.235467 (E_RNA) where: Base-Base interactions energy: -182.450 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.002 local terms energy: -84.782915 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -24.792 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: 272 Temperature: 1.000000 Total energy: -264.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.394546 (E_RNA) where: Base-Base interactions energy: -179.887 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.002 local terms energy: -84.505529 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -259.592273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.592273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.592273 (E_RNA) where: Base-Base interactions energy: -180.304 where: short stacking energy: -67.521 Base-Backbone interact. energy: 0.691 local terms energy: -79.979197 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -255.638621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.638621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.638621 (E_RNA) where: Base-Base interactions energy: -172.909 where: short stacking energy: -68.874 Base-Backbone interact. energy: -0.044 local terms energy: -82.685790 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -248.265772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.265772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.265772 (E_RNA) where: Base-Base interactions energy: -167.207 where: short stacking energy: -66.295 Base-Backbone interact. energy: -0.029 local terms energy: -81.030604 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -21.642 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: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -228.116863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.116863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116863 (E_RNA) where: Base-Base interactions energy: -153.747 where: short stacking energy: -66.140 Base-Backbone interact. energy: -0.078 local terms energy: -74.292031 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -10.025 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -235.489375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.489375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.489375 (E_RNA) where: Base-Base interactions energy: -165.200 where: short stacking energy: -67.725 Base-Backbone interact. energy: -0.000 local terms energy: -70.288541 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -8.693 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -20.606 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: 272 Temperature: 1.300000 Total energy: -160.380859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.380859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.380859 (E_RNA) where: Base-Base interactions energy: -99.023 where: short stacking energy: -42.845 Base-Backbone interact. energy: 0.357 local terms energy: -61.714807 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -76.977596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.977596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.977596 (E_RNA) where: Base-Base interactions energy: -25.379 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.142 local terms energy: -51.456376 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: 3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -274.129972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.129972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.129972 (E_RNA) where: Base-Base interactions energy: -193.930 where: short stacking energy: -78.897 Base-Backbone interact. energy: -0.087 local terms energy: -80.113475 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -269.294178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.294178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.294178 (E_RNA) where: Base-Base interactions energy: -186.397 where: short stacking energy: -75.599 Base-Backbone interact. energy: -0.576 local terms energy: -82.321358 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -13.609 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: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -266.565415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.565415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.565415 (E_RNA) where: Base-Base interactions energy: -182.729 where: short stacking energy: -72.155 Base-Backbone interact. energy: -0.001 local terms energy: -83.836119 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -257.476399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.476399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.476399 (E_RNA) where: Base-Base interactions energy: -182.357 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.253 local terms energy: -74.867271 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -254.314815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.314815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.314815 (E_RNA) where: Base-Base interactions energy: -172.537 where: short stacking energy: -63.712 Base-Backbone interact. energy: -0.001 local terms energy: -81.776899 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -255.795054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.795054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.795054 (E_RNA) where: Base-Base interactions energy: -181.249 where: short stacking energy: -74.979 Base-Backbone interact. energy: 2.343 local terms energy: -76.888835 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -21.470 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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -243.521649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.521649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.521649 (E_RNA) where: Base-Base interactions energy: -173.385 where: short stacking energy: -66.118 Base-Backbone interact. energy: -0.095 local terms energy: -70.041472 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -227.489920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.489920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.489920 (E_RNA) where: Base-Base interactions energy: -164.013 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.101 local terms energy: -63.375057 where: bonds (distance) C4'-P energy: -8.971 bonds (distance) P-C4' energy: -9.660 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -142.286937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.286937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.286937 (E_RNA) where: Base-Base interactions energy: -86.282 where: short stacking energy: -31.805 Base-Backbone interact. energy: 1.068 local terms energy: -57.072093 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -74.972702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.972702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.972702 (E_RNA) where: Base-Base interactions energy: -30.207 where: short stacking energy: -22.999 Base-Backbone interact. energy: 1.445 local terms energy: -46.210431 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -0.472 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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -270.255232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.255232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.255232 (E_RNA) where: Base-Base interactions energy: -189.438 where: short stacking energy: -76.507 Base-Backbone interact. energy: -0.001 local terms energy: -80.815826 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -265.980771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.980771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.980771 (E_RNA) where: Base-Base interactions energy: -182.823 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.042 local terms energy: -83.115390 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -23.286 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -267.820885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.820885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.820885 (E_RNA) where: Base-Base interactions energy: -186.524 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.083 local terms energy: -81.213902 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -263.865622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.865622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.865622 (E_RNA) where: Base-Base interactions energy: -186.240 where: short stacking energy: -77.377 Base-Backbone interact. energy: -0.097 local terms energy: -77.528662 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -252.072380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.072380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.072380 (E_RNA) where: Base-Base interactions energy: -178.923 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.781 local terms energy: -72.368187 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -242.147439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.147439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.147439 (E_RNA) where: Base-Base interactions energy: -169.495 where: short stacking energy: -74.337 Base-Backbone interact. energy: -0.003 local terms energy: -72.649884 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -21.440 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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -245.299898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.299898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.299898 (E_RNA) where: Base-Base interactions energy: -176.038 where: short stacking energy: -67.191 Base-Backbone interact. energy: -0.005 local terms energy: -69.257477 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -10.739 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -214.094573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.094573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.094573 (E_RNA) where: Base-Base interactions energy: -150.558 where: short stacking energy: -55.478 Base-Backbone interact. energy: -0.240 local terms energy: -63.296906 where: bonds (distance) C4'-P energy: -7.557 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -14.115 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -144.508604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.508604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.508604 (E_RNA) where: Base-Base interactions energy: -92.364 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.221 local terms energy: -51.922901 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -5.675 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -73.568758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.568758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.568758 (E_RNA) where: Base-Base interactions energy: -33.325 where: short stacking energy: -20.589 Base-Backbone interact. energy: -0.254 local terms energy: -39.989773 where: bonds (distance) C4'-P energy: -8.239 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -7.019 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -267.011801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.011801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.011801 (E_RNA) where: Base-Base interactions energy: -180.410 where: short stacking energy: -68.194 Base-Backbone interact. energy: -0.012 local terms energy: -86.589469 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -261.403916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.403916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.403916 (E_RNA) where: Base-Base interactions energy: -182.128 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.248 local terms energy: -79.028019 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -264.153845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.153845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.153845 (E_RNA) where: Base-Base interactions energy: -183.001 where: short stacking energy: -68.418 Base-Backbone interact. energy: -0.029 local terms energy: -81.123704 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -257.275633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.275633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.275633 (E_RNA) where: Base-Base interactions energy: -187.554 where: short stacking energy: -71.524 Base-Backbone interact. energy: -0.056 local terms energy: -69.665994 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -248.854566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.854566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.854566 (E_RNA) where: Base-Base interactions energy: -172.870 where: short stacking energy: -67.384 Base-Backbone interact. energy: -0.001 local terms energy: -75.983797 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -243.424135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.424135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.424135 (E_RNA) where: Base-Base interactions energy: -172.874 where: short stacking energy: -68.687 Base-Backbone interact. energy: -0.020 local terms energy: -70.529823 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -226.396697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.396697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.396697 (E_RNA) where: Base-Base interactions energy: -161.095 where: short stacking energy: -62.180 Base-Backbone interact. energy: -0.448 local terms energy: -64.853891 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -238.176522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.176522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.176522 (E_RNA) where: Base-Base interactions energy: -168.430 where: short stacking energy: -62.936 Base-Backbone interact. energy: -1.395 local terms energy: -68.351555 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -171.891360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.891360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.891360 (E_RNA) where: Base-Base interactions energy: -111.026 where: short stacking energy: -40.854 Base-Backbone interact. energy: 0.190 local terms energy: -61.055408 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -85.342497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.342497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.342497 (E_RNA) where: Base-Base interactions energy: -36.627 where: short stacking energy: -25.276 Base-Backbone interact. energy: -0.284 local terms energy: -48.431417 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -273.839084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.839084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.839084 (E_RNA) where: Base-Base interactions energy: -192.854 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.002 local terms energy: -80.984073 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -22.984 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: 276 Temperature: 0.950000 Total energy: -266.955188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.955188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.955188 (E_RNA) where: Base-Base interactions energy: -183.911 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.473 local terms energy: -82.570308 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -21.880 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -265.352055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.352055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.352055 (E_RNA) where: Base-Base interactions energy: -182.440 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.132 local terms energy: -82.779914 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -265.598412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.598412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.598412 (E_RNA) where: Base-Base interactions energy: -180.940 where: short stacking energy: -70.274 Base-Backbone interact. energy: -0.109 local terms energy: -84.549929 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -257.433911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.433911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.433911 (E_RNA) where: Base-Base interactions energy: -182.019 where: short stacking energy: -71.368 Base-Backbone interact. energy: -0.137 local terms energy: -75.278073 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -252.250423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.250423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.250423 (E_RNA) where: Base-Base interactions energy: -181.349 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.493 local terms energy: -70.408297 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -10.092 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -248.315821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.315821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.315821 (E_RNA) where: Base-Base interactions energy: -176.464 where: short stacking energy: -71.173 Base-Backbone interact. energy: 0.013 local terms energy: -71.865089 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -21.258 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -236.280550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.280550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.280550 (E_RNA) where: Base-Base interactions energy: -163.794 where: short stacking energy: -62.513 Base-Backbone interact. energy: -0.258 local terms energy: -72.229152 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -19.814 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: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -202.403285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.403285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.403285 (E_RNA) where: Base-Base interactions energy: -143.762 where: short stacking energy: -60.393 Base-Backbone interact. energy: 1.897 local terms energy: -60.538263 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -76.072300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.072300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.072300 (E_RNA) where: Base-Base interactions energy: -24.902 where: short stacking energy: -20.543 Base-Backbone interact. energy: 0.937 local terms energy: -52.107003 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -267.988482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.988482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.988482 (E_RNA) where: Base-Base interactions energy: -189.513 where: short stacking energy: -76.063 Base-Backbone interact. energy: -0.072 local terms energy: -78.403440 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -264.042750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.042750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.042750 (E_RNA) where: Base-Base interactions energy: -181.238 where: short stacking energy: -74.083 Base-Backbone interact. energy: -0.291 local terms energy: -82.514470 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -22.649 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -265.720706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.720706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.720706 (E_RNA) where: Base-Base interactions energy: -191.499 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.052 local terms energy: -74.169952 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -258.494227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.494227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.494227 (E_RNA) where: Base-Base interactions energy: -177.438 where: short stacking energy: -69.118 Base-Backbone interact. energy: -0.056 local terms energy: -81.000432 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -255.912673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.912673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.912673 (E_RNA) where: Base-Base interactions energy: -182.755 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.051 local terms energy: -73.107380 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -249.240060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.240060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.240060 (E_RNA) where: Base-Base interactions energy: -165.405 where: short stacking energy: -64.798 Base-Backbone interact. energy: -0.749 local terms energy: -83.086673 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -21.320 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: 277 Temperature: 1.200000 Total energy: -242.167945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.167945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.167945 (E_RNA) where: Base-Base interactions energy: -171.939 where: short stacking energy: -66.320 Base-Backbone interact. energy: -0.012 local terms energy: -70.216896 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -238.489258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.489258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.489258 (E_RNA) where: Base-Base interactions energy: -166.314 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.004 local terms energy: -72.171331 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -7.186 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -217.714085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.714085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.714085 (E_RNA) where: Base-Base interactions energy: -155.936 where: short stacking energy: -62.529 Base-Backbone interact. energy: -0.160 local terms energy: -61.617393 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -83.259750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.259750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.259750 (E_RNA) where: Base-Base interactions energy: -36.112 where: short stacking energy: -28.418 Base-Backbone interact. energy: -0.367 local terms energy: -46.781106 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -273.676436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.676436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.676436 (E_RNA) where: Base-Base interactions energy: -188.871 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.448 local terms energy: -84.358171 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -264.404420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.404420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.404420 (E_RNA) where: Base-Base interactions energy: -178.900 where: short stacking energy: -69.521 Base-Backbone interact. energy: -0.295 local terms energy: -85.209282 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -268.448093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.448093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.448093 (E_RNA) where: Base-Base interactions energy: -187.537 where: short stacking energy: -77.404 Base-Backbone interact. energy: 0.004 local terms energy: -80.914938 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -255.199891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.199891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.199891 (E_RNA) where: Base-Base interactions energy: -184.407 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.238 local terms energy: -70.554917 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -256.652593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.652593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.652593 (E_RNA) where: Base-Base interactions energy: -175.525 where: short stacking energy: -73.066 Base-Backbone interact. energy: 0.265 local terms energy: -81.392591 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -240.273089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.273089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.273089 (E_RNA) where: Base-Base interactions energy: -167.973 where: short stacking energy: -59.414 Base-Backbone interact. energy: -0.310 local terms energy: -71.990447 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -238.324726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.324726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.324726 (E_RNA) where: Base-Base interactions energy: -160.333 where: short stacking energy: -62.561 Base-Backbone interact. energy: -0.034 local terms energy: -77.957561 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -216.750475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.750475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.750475 (E_RNA) where: Base-Base interactions energy: -151.058 where: short stacking energy: -61.098 Base-Backbone interact. energy: -0.165 local terms energy: -65.527573 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -14.698 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -227.559707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.559707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.559707 (E_RNA) where: Base-Base interactions energy: -157.869 where: short stacking energy: -63.447 Base-Backbone interact. energy: -0.005 local terms energy: -69.685750 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -76.545961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.545961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.545961 (E_RNA) where: Base-Base interactions energy: -28.918 where: short stacking energy: -24.283 Base-Backbone interact. energy: -0.358 local terms energy: -47.269401 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -7.461 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: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -270.906463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.906463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.906463 (E_RNA) where: Base-Base interactions energy: -187.089 where: short stacking energy: -78.295 Base-Backbone interact. energy: -0.007 local terms energy: -83.810440 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -270.964658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.964658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.964658 (E_RNA) where: Base-Base interactions energy: -190.544 where: short stacking energy: -81.166 Base-Backbone interact. energy: 0.567 local terms energy: -80.987634 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -263.242006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.242006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.242006 (E_RNA) where: Base-Base interactions energy: -185.156 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.001 local terms energy: -78.084690 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -22.319 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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -263.189531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.189531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.189531 (E_RNA) where: Base-Base interactions energy: -182.748 where: short stacking energy: -72.055 Base-Backbone interact. energy: -0.001 local terms energy: -80.440797 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -259.192856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.192856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.192856 (E_RNA) where: Base-Base interactions energy: -182.198 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.001 local terms energy: -76.994319 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -245.681314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.681314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.681314 (E_RNA) where: Base-Base interactions energy: -172.978 where: short stacking energy: -66.705 Base-Backbone interact. energy: -0.481 local terms energy: -72.222172 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -19.308 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: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -230.044697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.044697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.044697 (E_RNA) where: Base-Base interactions energy: -157.461 where: short stacking energy: -59.883 Base-Backbone interact. energy: -0.291 local terms energy: -72.292152 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.567 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -218.185849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.185849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.185849 (E_RNA) where: Base-Base interactions energy: -151.355 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.004 local terms energy: -66.826951 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -219.001677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.001677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.001677 (E_RNA) where: Base-Base interactions energy: -152.452 where: short stacking energy: -64.258 Base-Backbone interact. energy: -0.113 local terms energy: -66.436556 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -78.425275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.425275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.425275 (E_RNA) where: Base-Base interactions energy: -42.140 where: short stacking energy: -30.383 Base-Backbone interact. energy: -0.145 local terms energy: -36.139877 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -1.101 tors. eta vs tors. theta energy: 2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -274.369336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.369336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.369336 (E_RNA) where: Base-Base interactions energy: -191.857 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.104 local terms energy: -82.408872 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -264.897269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.897269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.897269 (E_RNA) where: Base-Base interactions energy: -185.723 where: short stacking energy: -74.215 Base-Backbone interact. energy: -0.191 local terms energy: -78.983255 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -256.275345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.275345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.275345 (E_RNA) where: Base-Base interactions energy: -187.296 where: short stacking energy: -70.483 Base-Backbone interact. energy: -0.004 local terms energy: -68.975850 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -254.311764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.311764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.311764 (E_RNA) where: Base-Base interactions energy: -179.608 where: short stacking energy: -69.685 Base-Backbone interact. energy: 0.135 local terms energy: -74.838545 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -20.519 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -254.717925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.717925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.717925 (E_RNA) where: Base-Base interactions energy: -178.235 where: short stacking energy: -69.239 Base-Backbone interact. energy: 3.743 local terms energy: -80.225358 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -247.617932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.617932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617932 (E_RNA) where: Base-Base interactions energy: -173.392 where: short stacking energy: -73.880 Base-Backbone interact. energy: -0.084 local terms energy: -74.141887 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -227.737492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.737492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.737492 (E_RNA) where: Base-Base interactions energy: -157.750 where: short stacking energy: -65.961 Base-Backbone interact. energy: -0.029 local terms energy: -69.958431 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -224.160538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.160538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.160538 (E_RNA) where: Base-Base interactions energy: -149.209 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.064 local terms energy: -74.887218 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -243.773458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.773458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.773458 (E_RNA) where: Base-Base interactions energy: -180.301 where: short stacking energy: -72.395 Base-Backbone interact. energy: 0.614 local terms energy: -64.086744 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -75.580911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.580911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.580911 (E_RNA) where: Base-Base interactions energy: -23.701 where: short stacking energy: -25.001 Base-Backbone interact. energy: -0.125 local terms energy: -51.754672 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -0.707 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: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -270.255444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.255444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.255444 (E_RNA) where: Base-Base interactions energy: -194.566 where: short stacking energy: -81.355 Base-Backbone interact. energy: -0.013 local terms energy: -75.676064 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -263.260131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.260131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.260131 (E_RNA) where: Base-Base interactions energy: -179.067 where: short stacking energy: -74.624 Base-Backbone interact. energy: -0.634 local terms energy: -83.559696 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -266.676744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.676744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.676744 (E_RNA) where: Base-Base interactions energy: -182.569 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.001 local terms energy: -84.106839 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -259.032100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.032100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.032100 (E_RNA) where: Base-Base interactions energy: -181.290 where: short stacking energy: -77.963 Base-Backbone interact. energy: 1.003 local terms energy: -78.745077 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -253.506667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.506667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.506667 (E_RNA) where: Base-Base interactions energy: -174.064 where: short stacking energy: -71.074 Base-Backbone interact. energy: 1.232 local terms energy: -80.674421 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -23.826 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -252.123633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.123633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.123633 (E_RNA) where: Base-Base interactions energy: -186.237 where: short stacking energy: -70.188 Base-Backbone interact. energy: -0.598 local terms energy: -65.289482 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -7.965 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -228.276795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.276795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.276795 (E_RNA) where: Base-Base interactions energy: -155.711 where: short stacking energy: -63.273 Base-Backbone interact. energy: -0.115 local terms energy: -72.451300 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -19.736 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -239.840252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.840252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.840252 (E_RNA) where: Base-Base interactions energy: -166.876 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.074 local terms energy: -72.890391 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -221.249724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.249724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.249724 (E_RNA) where: Base-Base interactions energy: -155.313 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.032 local terms energy: -65.904432 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -82.393413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.393413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.393413 (E_RNA) where: Base-Base interactions energy: -27.754 where: short stacking energy: -25.007 Base-Backbone interact. energy: -0.403 local terms energy: -54.236473 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -6.203 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: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -266.185679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.185679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.185679 (E_RNA) where: Base-Base interactions energy: -186.450 where: short stacking energy: -71.147 Base-Backbone interact. energy: -0.001 local terms energy: -79.735403 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -263.565334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.565334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.565334 (E_RNA) where: Base-Base interactions energy: -182.467 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.013 local terms energy: -81.085205 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -263.690370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.690370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.690370 (E_RNA) where: Base-Base interactions energy: -180.345 where: short stacking energy: -70.599 Base-Backbone interact. energy: -0.161 local terms energy: -83.184697 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -21.540 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: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -258.325227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.325227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.325227 (E_RNA) where: Base-Base interactions energy: -180.430 where: short stacking energy: -74.686 Base-Backbone interact. energy: -0.000 local terms energy: -77.894820 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -253.825734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.825734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.825734 (E_RNA) where: Base-Base interactions energy: -173.907 where: short stacking energy: -70.406 Base-Backbone interact. energy: -0.070 local terms energy: -79.848834 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -22.391 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -236.166635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.166635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.166635 (E_RNA) where: Base-Base interactions energy: -155.616 where: short stacking energy: -64.484 Base-Backbone interact. energy: -0.835 local terms energy: -79.715575 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -230.370172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.370172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.370172 (E_RNA) where: Base-Base interactions energy: -158.973 where: short stacking energy: -59.669 Base-Backbone interact. energy: -0.054 local terms energy: -71.342370 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -17.301 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -224.290147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.290147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.290147 (E_RNA) where: Base-Base interactions energy: -144.381 where: short stacking energy: -57.632 Base-Backbone interact. energy: -0.419 local terms energy: -79.489943 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -86.339899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.339899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.339899 (E_RNA) where: Base-Base interactions energy: -36.433 where: short stacking energy: -34.859 Base-Backbone interact. energy: -0.430 local terms energy: -49.476736 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -216.713379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.713379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.713379 (E_RNA) where: Base-Base interactions energy: -148.566 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.012 local terms energy: -68.134996 where: bonds (distance) C4'-P energy: -8.185 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -20.188 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -265.923631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.923631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.923631 (E_RNA) where: Base-Base interactions energy: -186.086 where: short stacking energy: -71.530 Base-Backbone interact. energy: -0.522 local terms energy: -79.315265 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -267.727720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.727720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.727720 (E_RNA) where: Base-Base interactions energy: -185.341 where: short stacking energy: -71.910 Base-Backbone interact. energy: -0.083 local terms energy: -82.303802 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.621 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: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -262.377392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.377392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.377392 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -75.517 Base-Backbone interact. energy: -0.118 local terms energy: -81.669711 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -269.517874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.517874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.517874 (E_RNA) where: Base-Base interactions energy: -182.572 where: short stacking energy: -70.434 Base-Backbone interact. energy: -0.008 local terms energy: -86.937652 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -262.535492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.535492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.535492 (E_RNA) where: Base-Base interactions energy: -183.956 where: short stacking energy: -74.515 Base-Backbone interact. energy: 0.698 local terms energy: -79.278222 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -20.620 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: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -249.092863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.092863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.092863 (E_RNA) where: Base-Base interactions energy: -171.016 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.035 local terms energy: -78.041989 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -253.263951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.263951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.263951 (E_RNA) where: Base-Base interactions energy: -179.697 where: short stacking energy: -69.940 Base-Backbone interact. energy: -0.001 local terms energy: -73.565811 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -246.310858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.310858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.310858 (E_RNA) where: Base-Base interactions energy: -172.665 where: short stacking energy: -68.461 Base-Backbone interact. energy: -0.003 local terms energy: -73.643191 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -19.842 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -86.085004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.085004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.085004 (E_RNA) where: Base-Base interactions energy: -31.283 where: short stacking energy: -30.852 Base-Backbone interact. energy: -0.161 local terms energy: -54.640546 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -6.198 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: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -219.529282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.529282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.529282 (E_RNA) where: Base-Base interactions energy: -145.068 where: short stacking energy: -56.444 Base-Backbone interact. energy: -0.068 local terms energy: -74.393139 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -269.492769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.492769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.492769 (E_RNA) where: Base-Base interactions energy: -190.092 where: short stacking energy: -72.585 Base-Backbone interact. energy: -0.778 local terms energy: -78.622793 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -271.843517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.843517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.843517 (E_RNA) where: Base-Base interactions energy: -194.196 where: short stacking energy: -76.349 Base-Backbone interact. energy: -0.001 local terms energy: -77.646967 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -249.915658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.915658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.915658 (E_RNA) where: Base-Base interactions energy: -179.888 where: short stacking energy: -67.378 Base-Backbone interact. energy: -1.922 local terms energy: -68.105609 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -17.269 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -248.815983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.815983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.815983 (E_RNA) where: Base-Base interactions energy: -177.206 where: short stacking energy: -71.649 Base-Backbone interact. energy: -0.270 local terms energy: -71.340081 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -9.868 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -257.282251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.282251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.282251 (E_RNA) where: Base-Base interactions energy: -184.852 where: short stacking energy: -73.801 Base-Backbone interact. energy: 0.093 local terms energy: -72.523232 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -244.772275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.772275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.772275 (E_RNA) where: Base-Base interactions energy: -171.785 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.073 local terms energy: -72.914302 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -9.719 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -227.607124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.607124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.607124 (E_RNA) where: Base-Base interactions energy: -160.649 where: short stacking energy: -64.830 Base-Backbone interact. energy: 0.025 local terms energy: -66.982605 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -237.909949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.909949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.909949 (E_RNA) where: Base-Base interactions energy: -170.840 where: short stacking energy: -73.179 Base-Backbone interact. energy: -0.048 local terms energy: -67.022349 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -201.757921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.757921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.757921 (E_RNA) where: Base-Base interactions energy: -132.157 where: short stacking energy: -51.038 Base-Backbone interact. energy: -0.122 local terms energy: -69.479209 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -84.965833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.965833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.965833 (E_RNA) where: Base-Base interactions energy: -35.591 where: short stacking energy: -21.036 Base-Backbone interact. energy: -0.012 local terms energy: -49.362980 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -6.930 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -274.415262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.415262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.415262 (E_RNA) where: Base-Base interactions energy: -188.770 where: short stacking energy: -75.772 Base-Backbone interact. energy: -0.006 local terms energy: -85.639405 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -9.839 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: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -265.272050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.272050 (E_RNA) where: Base-Base interactions energy: -189.185 where: short stacking energy: -76.374 Base-Backbone interact. energy: -0.011 local terms energy: -76.076269 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -260.569642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.569642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.569642 (E_RNA) where: Base-Base interactions energy: -186.535 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.010 local terms energy: -74.025269 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -257.608593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.608593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.608593 (E_RNA) where: Base-Base interactions energy: -178.439 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.015 local terms energy: -79.154405 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -244.991514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.991514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.991514 (E_RNA) where: Base-Base interactions energy: -165.846 where: short stacking energy: -71.403 Base-Backbone interact. energy: 0.445 local terms energy: -79.589876 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -242.154678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.154678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.154678 (E_RNA) where: Base-Base interactions energy: -168.365 where: short stacking energy: -59.491 Base-Backbone interact. energy: 1.014 local terms energy: -74.803279 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.697 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -238.567414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.567414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.567414 (E_RNA) where: Base-Base interactions energy: -165.479 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.023 local terms energy: -73.064954 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -18.699 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: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -228.481318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.481318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.481318 (E_RNA) where: Base-Base interactions energy: -163.539 where: short stacking energy: -64.023 Base-Backbone interact. energy: -0.189 local terms energy: -64.753297 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -206.016338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.016338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.016338 (E_RNA) where: Base-Base interactions energy: -135.647 where: short stacking energy: -54.606 Base-Backbone interact. energy: -0.636 local terms energy: -69.733145 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -15.084 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: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -74.273365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.273365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.273365 (E_RNA) where: Base-Base interactions energy: -24.380 where: short stacking energy: -24.380 Base-Backbone interact. energy: -0.151 local terms energy: -49.742273 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -270.966883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.966883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.966883 (E_RNA) where: Base-Base interactions energy: -186.440 where: short stacking energy: -78.498 Base-Backbone interact. energy: 0.043 local terms energy: -84.570657 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -266.103296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.103296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.103296 (E_RNA) where: Base-Base interactions energy: -177.413 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.000 local terms energy: -88.689465 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -24.021 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -267.341199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.341199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.341199 (E_RNA) where: Base-Base interactions energy: -185.208 where: short stacking energy: -76.983 Base-Backbone interact. energy: -0.002 local terms energy: -82.130869 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -262.998845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.998845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.998845 (E_RNA) where: Base-Base interactions energy: -183.698 where: short stacking energy: -71.064 Base-Backbone interact. energy: -0.011 local terms energy: -79.290209 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -21.978 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -254.306574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.306574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.306574 (E_RNA) where: Base-Base interactions energy: -174.475 where: short stacking energy: -64.433 Base-Backbone interact. energy: -0.003 local terms energy: -79.827699 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -22.620 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: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -246.378790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.378790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.378790 (E_RNA) where: Base-Base interactions energy: -171.652 where: short stacking energy: -74.881 Base-Backbone interact. energy: 1.817 local terms energy: -76.543798 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -239.545503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.545503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.545503 (E_RNA) where: Base-Base interactions energy: -168.806 where: short stacking energy: -62.048 Base-Backbone interact. energy: -0.004 local terms energy: -70.735698 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -233.851325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.851325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.851325 (E_RNA) where: Base-Base interactions energy: -161.773 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.003 local terms energy: -72.075550 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -85.668624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.668624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.668624 (E_RNA) where: Base-Base interactions energy: -28.211 where: short stacking energy: -27.883 Base-Backbone interact. energy: -0.090 local terms energy: -57.366962 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -85.281046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.281046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.281046 (E_RNA) where: Base-Base interactions energy: -38.126 where: short stacking energy: -25.105 Base-Backbone interact. energy: -0.467 local terms energy: -46.687587 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: 1.272 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -268.474170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.474170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.474170 (E_RNA) where: Base-Base interactions energy: -188.316 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.746 local terms energy: -79.411614 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -21.320 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -267.341319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.341319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.341319 (E_RNA) where: Base-Base interactions energy: -187.390 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.004 local terms energy: -79.947106 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.471 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: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -258.760944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.760944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.760944 (E_RNA) where: Base-Base interactions energy: -179.606 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.009 local terms energy: -79.145843 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -257.307726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.307726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.307726 (E_RNA) where: Base-Base interactions energy: -182.030 where: short stacking energy: -71.052 Base-Backbone interact. energy: -0.002 local terms energy: -75.275776 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -248.297354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.297354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.297354 (E_RNA) where: Base-Base interactions energy: -172.733 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.011 local terms energy: -75.553770 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -9.698 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: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -230.803897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.803897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.803897 (E_RNA) where: Base-Base interactions energy: -165.387 where: short stacking energy: -59.471 Base-Backbone interact. energy: -0.044 local terms energy: -65.373513 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -238.958022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.958022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.958022 (E_RNA) where: Base-Base interactions energy: -160.482 where: short stacking energy: -71.051 Base-Backbone interact. energy: 1.043 local terms energy: -79.518930 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -218.811015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.811015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.811015 (E_RNA) where: Base-Base interactions energy: -150.531 where: short stacking energy: -60.326 Base-Backbone interact. energy: -0.003 local terms energy: -68.277190 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -81.073935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.073935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.073935 (E_RNA) where: Base-Base interactions energy: -30.635 where: short stacking energy: -30.300 Base-Backbone interact. energy: -0.271 local terms energy: -50.167313 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -79.127272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.127272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.127272 (E_RNA) where: Base-Base interactions energy: -31.969 where: short stacking energy: -18.575 Base-Backbone interact. energy: -0.645 local terms energy: -46.512368 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -265.978145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.978145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978145 (E_RNA) where: Base-Base interactions energy: -182.138 where: short stacking energy: -68.015 Base-Backbone interact. energy: -0.754 local terms energy: -83.086304 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -23.187 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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -259.115770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.115770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.115770 (E_RNA) where: Base-Base interactions energy: -182.342 where: short stacking energy: -69.494 Base-Backbone interact. energy: -0.041 local terms energy: -76.732057 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -260.114348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.114348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.114348 (E_RNA) where: Base-Base interactions energy: -175.629 where: short stacking energy: -64.839 Base-Backbone interact. energy: -0.101 local terms energy: -84.384367 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -253.655312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.655312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.655312 (E_RNA) where: Base-Base interactions energy: -176.498 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.033 local terms energy: -77.124826 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -250.682002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.682002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.682002 (E_RNA) where: Base-Base interactions energy: -177.451 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.104 local terms energy: -73.126863 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -231.771540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.771540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.771540 (E_RNA) where: Base-Base interactions energy: -157.762 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.096 local terms energy: -73.913171 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -242.997569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.997569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.997569 (E_RNA) where: Base-Base interactions energy: -166.139 where: short stacking energy: -71.900 Base-Backbone interact. energy: -0.003 local terms energy: -76.854837 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -21.014 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -236.056332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.056332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.056332 (E_RNA) where: Base-Base interactions energy: -169.426 where: short stacking energy: -74.762 Base-Backbone interact. energy: -0.157 local terms energy: -66.473668 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -77.280478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.280478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.280478 (E_RNA) where: Base-Base interactions energy: -26.532 where: short stacking energy: -19.978 Base-Backbone interact. energy: -0.155 local terms energy: -50.593531 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -10.147 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -80.653783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.653783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.653783 (E_RNA) where: Base-Base interactions energy: -20.535 where: short stacking energy: -20.008 Base-Backbone interact. energy: -0.113 local terms energy: -60.005818 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -271.156896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.156896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.156896 (E_RNA) where: Base-Base interactions energy: -187.422 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.009 local terms energy: -83.725706 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -264.605872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.605872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.605872 (E_RNA) where: Base-Base interactions energy: -184.330 where: short stacking energy: -71.727 Base-Backbone interact. energy: -0.000 local terms energy: -80.275385 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -254.667339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.667339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.667339 (E_RNA) where: Base-Base interactions energy: -171.807 where: short stacking energy: -67.565 Base-Backbone interact. energy: -0.037 local terms energy: -82.823629 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -20.503 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: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -261.243387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.243387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.243387 (E_RNA) where: Base-Base interactions energy: -188.038 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.413 local terms energy: -72.792493 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -257.999272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.999272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.999272 (E_RNA) where: Base-Base interactions energy: -184.815 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.079 local terms energy: -73.105655 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -251.525460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.525460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.525460 (E_RNA) where: Base-Base interactions energy: -174.913 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.054 local terms energy: -76.557998 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -249.703069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.703069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.703069 (E_RNA) where: Base-Base interactions energy: -172.722 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.001 local terms energy: -76.979928 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -221.726416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.726416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.726416 (E_RNA) where: Base-Base interactions energy: -146.290 where: short stacking energy: -57.117 Base-Backbone interact. energy: -0.128 local terms energy: -75.307876 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -81.936345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.936345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.936345 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.110 local terms energy: -52.698786 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -114.233319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.233319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.233319 (E_RNA) where: Base-Base interactions energy: -67.547 where: short stacking energy: -33.265 Base-Backbone interact. energy: 0.218 local terms energy: -46.903599 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -273.016233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.016233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.016233 (E_RNA) where: Base-Base interactions energy: -191.424 where: short stacking energy: -77.242 Base-Backbone interact. energy: -0.013 local terms energy: -81.579301 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -269.184075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.184075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.184075 (E_RNA) where: Base-Base interactions energy: -185.672 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.240 local terms energy: -83.271973 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -21.531 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: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -260.918500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.918500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.918500 (E_RNA) where: Base-Base interactions energy: -178.602 where: short stacking energy: -74.126 Base-Backbone interact. energy: -0.014 local terms energy: -82.303004 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -19.958 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: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -258.002005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.002005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.002005 (E_RNA) where: Base-Base interactions energy: -182.830 where: short stacking energy: -74.326 Base-Backbone interact. energy: -0.308 local terms energy: -74.863934 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -19.530 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -255.465308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.465308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.465308 (E_RNA) where: Base-Base interactions energy: -177.162 where: short stacking energy: -75.067 Base-Backbone interact. energy: -0.001 local terms energy: -78.302572 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -253.574712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.574712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.574712 (E_RNA) where: Base-Base interactions energy: -174.239 where: short stacking energy: -66.186 Base-Backbone interact. energy: -0.057 local terms energy: -79.278168 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -239.223304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.223304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.223304 (E_RNA) where: Base-Base interactions energy: -167.048 where: short stacking energy: -67.644 Base-Backbone interact. energy: -0.085 local terms energy: -72.089987 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -21.750 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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -221.919778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.919778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.919778 (E_RNA) where: Base-Base interactions energy: -153.882 where: short stacking energy: -60.223 Base-Backbone interact. energy: -0.396 local terms energy: -67.641485 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -10.752 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -9.872 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -154.558305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.558305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.558305 (E_RNA) where: Base-Base interactions energy: -98.958 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.429 local terms energy: -55.171895 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -9.604 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -72.160163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.160163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.160163 (E_RNA) where: Base-Base interactions energy: -24.781 where: short stacking energy: -19.399 Base-Backbone interact. energy: -0.159 local terms energy: -47.219699 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -3.902 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -271.167924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.167924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.167924 (E_RNA) where: Base-Base interactions energy: -183.911 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.078 local terms energy: -87.178756 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -25.190 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -268.997216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.997216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.997216 (E_RNA) where: Base-Base interactions energy: -184.351 where: short stacking energy: -70.343 Base-Backbone interact. energy: 0.267 local terms energy: -84.912500 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -268.372651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.372651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.372651 (E_RNA) where: Base-Base interactions energy: -190.265 where: short stacking energy: -74.315 Base-Backbone interact. energy: -0.000 local terms energy: -78.107151 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -261.691067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.691067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.691067 (E_RNA) where: Base-Base interactions energy: -180.771 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.003 local terms energy: -80.916811 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -23.082 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -250.860396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.860396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.860396 (E_RNA) where: Base-Base interactions energy: -178.467 where: short stacking energy: -74.593 Base-Backbone interact. energy: -0.598 local terms energy: -71.795497 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -18.468 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: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -246.921235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.921235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.921235 (E_RNA) where: Base-Base interactions energy: -172.686 where: short stacking energy: -64.875 Base-Backbone interact. energy: -0.030 local terms energy: -74.204887 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -237.209874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.209874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.209874 (E_RNA) where: Base-Base interactions energy: -166.182 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.081 local terms energy: -70.947100 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -223.802361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.802361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.802361 (E_RNA) where: Base-Base interactions energy: -162.251 where: short stacking energy: -60.132 Base-Backbone interact. energy: -0.004 local terms energy: -61.547268 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -6.540 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -175.288660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.288660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.288660 (E_RNA) where: Base-Base interactions energy: -119.170 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.319 local terms energy: -55.799616 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -9.731 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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -81.467431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.467431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.467431 (E_RNA) where: Base-Base interactions energy: -36.282 where: short stacking energy: -32.077 Base-Backbone interact. energy: 0.431 local terms energy: -45.616306 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -9.907 flat angles P-C4'-P energy: -6.854 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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -266.715007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.715007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.715007 (E_RNA) where: Base-Base interactions energy: -183.848 where: short stacking energy: -71.637 Base-Backbone interact. energy: 0.492 local terms energy: -83.359152 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -265.438184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.438184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.438184 (E_RNA) where: Base-Base interactions energy: -190.020 where: short stacking energy: -78.492 Base-Backbone interact. energy: -0.109 local terms energy: -75.309066 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -253.041317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.041317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.041317 (E_RNA) where: Base-Base interactions energy: -174.558 where: short stacking energy: -71.050 Base-Backbone interact. energy: -0.072 local terms energy: -78.411060 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -9.672 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: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -250.758544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.758544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.758544 (E_RNA) where: Base-Base interactions energy: -178.201 where: short stacking energy: -71.567 Base-Backbone interact. energy: -0.092 local terms energy: -72.465724 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -258.477883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.477883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.477883 (E_RNA) where: Base-Base interactions energy: -180.332 where: short stacking energy: -72.782 Base-Backbone interact. energy: -0.000 local terms energy: -78.145389 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -6.553 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -238.215613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.215613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.215613 (E_RNA) where: Base-Base interactions energy: -163.851 where: short stacking energy: -60.158 Base-Backbone interact. energy: -0.067 local terms energy: -74.297082 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -223.851197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.851197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.851197 (E_RNA) where: Base-Base interactions energy: -152.659 where: short stacking energy: -57.807 Base-Backbone interact. energy: -0.175 local terms energy: -71.016688 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -233.468643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.468643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.468643 (E_RNA) where: Base-Base interactions energy: -161.569 where: short stacking energy: -64.530 Base-Backbone interact. energy: -0.186 local terms energy: -71.713791 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -207.337860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.337860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.337860 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -60.724 Base-Backbone interact. energy: -0.364 local terms energy: -63.000560 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -18.114 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -69.818235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.818235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.818235 (E_RNA) where: Base-Base interactions energy: -21.688 where: short stacking energy: -21.688 Base-Backbone interact. energy: -0.501 local terms energy: -47.628830 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -270.062657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.062657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.062657 (E_RNA) where: Base-Base interactions energy: -186.023 where: short stacking energy: -72.118 Base-Backbone interact. energy: -0.006 local terms energy: -84.032840 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -260.247813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.247813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.247813 (E_RNA) where: Base-Base interactions energy: -177.245 where: short stacking energy: -65.045 Base-Backbone interact. energy: 0.292 local terms energy: -83.295186 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -21.757 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -260.797569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.797569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.797569 (E_RNA) where: Base-Base interactions energy: -182.390 where: short stacking energy: -73.973 Base-Backbone interact. energy: -0.039 local terms energy: -78.369266 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -22.063 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: 293 Temperature: 1.050000 Total energy: -252.824111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.824111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.824111 (E_RNA) where: Base-Base interactions energy: -169.907 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.066 local terms energy: -82.850820 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -265.224943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.224943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.224943 (E_RNA) where: Base-Base interactions energy: -185.251 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.171 local terms energy: -79.802493 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -24.695 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -243.611906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.611906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.611906 (E_RNA) where: Base-Base interactions energy: -163.312 where: short stacking energy: -64.510 Base-Backbone interact. energy: -0.001 local terms energy: -80.298304 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -10.271 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: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -219.950493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.950493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.950493 (E_RNA) where: Base-Base interactions energy: -151.821 where: short stacking energy: -61.238 Base-Backbone interact. energy: 0.144 local terms energy: -68.273553 where: bonds (distance) C4'-P energy: -8.421 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -231.871796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.871796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.871796 (E_RNA) where: Base-Base interactions energy: -159.276 where: short stacking energy: -62.911 Base-Backbone interact. energy: -0.441 local terms energy: -72.154771 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -234.710222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.710222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.710222 (E_RNA) where: Base-Base interactions energy: -157.948 where: short stacking energy: -56.797 Base-Backbone interact. energy: -0.023 local terms energy: -76.739418 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -75.603666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.603666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.603666 (E_RNA) where: Base-Base interactions energy: -27.917 where: short stacking energy: -17.832 Base-Backbone interact. energy: -1.608 local terms energy: -46.079054 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: 3.788 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -270.883720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.883720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.883720 (E_RNA) where: Base-Base interactions energy: -185.864 where: short stacking energy: -76.279 Base-Backbone interact. energy: -0.001 local terms energy: -85.018625 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -22.855 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -266.380543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.380543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.380543 (E_RNA) where: Base-Base interactions energy: -190.834 where: short stacking energy: -76.978 Base-Backbone interact. energy: 2.166 local terms energy: -77.712211 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -261.517474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.517474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.517474 (E_RNA) where: Base-Base interactions energy: -183.464 where: short stacking energy: -68.934 Base-Backbone interact. energy: -0.017 local terms energy: -78.036366 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -259.383044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.383044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.383044 (E_RNA) where: Base-Base interactions energy: -184.081 where: short stacking energy: -75.009 Base-Backbone interact. energy: -0.005 local terms energy: -75.297204 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -247.753287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.753287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.753287 (E_RNA) where: Base-Base interactions energy: -166.931 where: short stacking energy: -71.961 Base-Backbone interact. energy: -0.028 local terms energy: -80.794340 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -254.320063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.320063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.320063 (E_RNA) where: Base-Base interactions energy: -180.290 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.222 local terms energy: -73.807725 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -236.904607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.904607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.904607 (E_RNA) where: Base-Base interactions energy: -156.767 where: short stacking energy: -61.632 Base-Backbone interact. energy: -0.000 local terms energy: -80.137728 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -228.199697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.199697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.199697 (E_RNA) where: Base-Base interactions energy: -163.938 where: short stacking energy: -64.609 Base-Backbone interact. energy: -0.102 local terms energy: -64.159845 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -193.578280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.578280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.578280 (E_RNA) where: Base-Base interactions energy: -128.752 where: short stacking energy: -51.725 Base-Backbone interact. energy: -0.127 local terms energy: -64.698444 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -9.289 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -78.829778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.829778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.829778 (E_RNA) where: Base-Base interactions energy: -26.527 where: short stacking energy: -24.624 Base-Backbone interact. energy: -0.313 local terms energy: -51.990075 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -271.213888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.213888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.213888 (E_RNA) where: Base-Base interactions energy: -184.974 where: short stacking energy: -76.737 Base-Backbone interact. energy: -0.134 local terms energy: -86.106328 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -10.756 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: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -269.119784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.119784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.119784 (E_RNA) where: Base-Base interactions energy: -188.793 where: short stacking energy: -78.154 Base-Backbone interact. energy: 0.339 local terms energy: -80.665407 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -264.974249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.974249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.974249 (E_RNA) where: Base-Base interactions energy: -181.220 where: short stacking energy: -72.789 Base-Backbone interact. energy: -0.257 local terms energy: -83.497575 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -250.881697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.881697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.881697 (E_RNA) where: Base-Base interactions energy: -179.757 where: short stacking energy: -64.528 Base-Backbone interact. energy: -0.003 local terms energy: -71.122079 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -21.085 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -258.526938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.526938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.526938 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -73.773 Base-Backbone interact. energy: -0.007 local terms energy: -73.446159 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -258.550461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.550461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.550461 (E_RNA) where: Base-Base interactions energy: -183.544 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.005 local terms energy: -75.002051 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -253.569939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.569939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.569939 (E_RNA) where: Base-Base interactions energy: -172.428 where: short stacking energy: -66.887 Base-Backbone interact. energy: 0.580 local terms energy: -81.721925 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -9.381 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -200.921919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.921919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.921919 (E_RNA) where: Base-Base interactions energy: -138.853 where: short stacking energy: -54.100 Base-Backbone interact. energy: 4.517 local terms energy: -66.586307 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -209.624318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.624318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.624318 (E_RNA) where: Base-Base interactions energy: -141.284 where: short stacking energy: -65.143 Base-Backbone interact. energy: -0.164 local terms energy: -68.175854 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -75.050458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.050458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.050458 (E_RNA) where: Base-Base interactions energy: -26.106 where: short stacking energy: -23.659 Base-Backbone interact. energy: -0.131 local terms energy: -48.813433 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -9.364 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: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -271.451695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.451695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.451695 (E_RNA) where: Base-Base interactions energy: -189.167 where: short stacking energy: -74.620 Base-Backbone interact. energy: -0.003 local terms energy: -82.281610 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -21.227 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -265.648789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.648789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.648789 (E_RNA) where: Base-Base interactions energy: -181.201 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.019 local terms energy: -84.428978 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -22.647 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -262.569635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.569635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.569635 (E_RNA) where: Base-Base interactions energy: -185.191 where: short stacking energy: -75.700 Base-Backbone interact. energy: -0.454 local terms energy: -76.924684 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -266.887415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.887415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.887415 (E_RNA) where: Base-Base interactions energy: -181.183 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.004 local terms energy: -85.700998 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -257.309072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.309072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.309072 (E_RNA) where: Base-Base interactions energy: -183.807 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.080 local terms energy: -73.421108 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -22.887 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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -236.846597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.846597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.846597 (E_RNA) where: Base-Base interactions energy: -171.609 where: short stacking energy: -71.746 Base-Backbone interact. energy: 0.690 local terms energy: -65.928000 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -0.990 tors. eta vs tors. theta energy: -19.955 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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -238.220679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.220679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.220679 (E_RNA) where: Base-Base interactions energy: -170.657 where: short stacking energy: -67.456 Base-Backbone interact. energy: -0.015 local terms energy: -67.548467 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -4.647 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -227.746644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.746644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.746644 (E_RNA) where: Base-Base interactions energy: -158.754 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.119 local terms energy: -68.873676 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -220.325644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.325644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.325644 (E_RNA) where: Base-Base interactions energy: -156.625 where: short stacking energy: -59.193 Base-Backbone interact. energy: -0.253 local terms energy: -63.447538 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -85.078310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.078310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.078310 (E_RNA) where: Base-Base interactions energy: -33.463 where: short stacking energy: -27.161 Base-Backbone interact. energy: -0.124 local terms energy: -51.491311 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -4.927 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: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -269.714266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.714266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.714266 (E_RNA) where: Base-Base interactions energy: -188.427 where: short stacking energy: -79.465 Base-Backbone interact. energy: 0.612 local terms energy: -81.899701 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -22.734 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: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -269.126229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.126229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.126229 (E_RNA) where: Base-Base interactions energy: -188.820 where: short stacking energy: -77.937 Base-Backbone interact. energy: -0.002 local terms energy: -80.304635 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -265.667109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.667109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.667109 (E_RNA) where: Base-Base interactions energy: -186.340 where: short stacking energy: -73.534 Base-Backbone interact. energy: -0.011 local terms energy: -79.316497 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -23.530 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -256.653168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.653168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.653168 (E_RNA) where: Base-Base interactions energy: -179.635 where: short stacking energy: -68.487 Base-Backbone interact. energy: -0.073 local terms energy: -76.945295 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -252.033581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.033581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.033581 (E_RNA) where: Base-Base interactions energy: -175.484 where: short stacking energy: -67.446 Base-Backbone interact. energy: -0.091 local terms energy: -76.458726 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -213.015095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.015095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.015095 (E_RNA) where: Base-Base interactions energy: -151.187 where: short stacking energy: -60.623 Base-Backbone interact. energy: -0.035 local terms energy: -61.793067 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -254.456452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.456452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.456452 (E_RNA) where: Base-Base interactions energy: -175.692 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.088 local terms energy: -78.676431 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -231.355481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.355481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.355481 (E_RNA) where: Base-Base interactions energy: -159.265 where: short stacking energy: -64.833 Base-Backbone interact. energy: -0.119 local terms energy: -71.971060 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -16.007 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -213.670172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.670172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.670172 (E_RNA) where: Base-Base interactions energy: -147.647 where: short stacking energy: -63.068 Base-Backbone interact. energy: 0.254 local terms energy: -66.276872 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -17.999 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -87.464743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.464743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.464743 (E_RNA) where: Base-Base interactions energy: -40.228 where: short stacking energy: -29.029 Base-Backbone interact. energy: 0.557 local terms energy: -47.794133 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -272.166222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.166222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.166222 (E_RNA) where: Base-Base interactions energy: -187.258 where: short stacking energy: -70.433 Base-Backbone interact. energy: -0.152 local terms energy: -84.756437 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -265.899761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.899761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.899761 (E_RNA) where: Base-Base interactions energy: -183.243 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.010 local terms energy: -82.647161 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -264.548794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.548794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.548794 (E_RNA) where: Base-Base interactions energy: -181.174 where: short stacking energy: -73.543 Base-Backbone interact. energy: -0.042 local terms energy: -83.332148 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -254.649931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.649931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.649931 (E_RNA) where: Base-Base interactions energy: -176.497 where: short stacking energy: -68.479 Base-Backbone interact. energy: -0.099 local terms energy: -78.053508 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -9.576 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: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -225.593128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.593128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.593128 (E_RNA) where: Base-Base interactions energy: -153.017 where: short stacking energy: -67.620 Base-Backbone interact. energy: -0.011 local terms energy: -72.565130 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -249.616644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.616644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.616644 (E_RNA) where: Base-Base interactions energy: -174.000 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.004 local terms energy: -75.612149 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -237.773071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.773071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.773071 (E_RNA) where: Base-Base interactions energy: -170.664 where: short stacking energy: -74.113 Base-Backbone interact. energy: -0.575 local terms energy: -66.534699 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -228.995974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.995974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.995974 (E_RNA) where: Base-Base interactions energy: -153.364 where: short stacking energy: -63.305 Base-Backbone interact. energy: -0.171 local terms energy: -75.461238 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -216.013990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.013990 (E_RNA) where: Base-Base interactions energy: -154.509 where: short stacking energy: -56.109 Base-Backbone interact. energy: 0.822 local terms energy: -62.326334 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -81.461765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.461765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.461765 (E_RNA) where: Base-Base interactions energy: -36.146 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.908 local terms energy: -44.407565 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -11.440 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -268.358621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.358621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.358621 (E_RNA) where: Base-Base interactions energy: -185.323 where: short stacking energy: -70.577 Base-Backbone interact. energy: -0.107 local terms energy: -82.928538 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.757 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -265.169226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.169226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.169226 (E_RNA) where: Base-Base interactions energy: -184.297 where: short stacking energy: -72.595 Base-Backbone interact. energy: 0.405 local terms energy: -81.277721 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -263.925717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.925717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.925717 (E_RNA) where: Base-Base interactions energy: -178.733 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.339 local terms energy: -84.853836 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -13.355 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -240.582657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.582657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.582657 (E_RNA) where: Base-Base interactions energy: -164.494 where: short stacking energy: -68.273 Base-Backbone interact. energy: -0.099 local terms energy: -75.989264 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -252.973730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.973730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.973730 (E_RNA) where: Base-Base interactions energy: -180.373 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.005 local terms energy: -72.595200 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -8.750 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -252.349403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.349403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.349403 (E_RNA) where: Base-Base interactions energy: -175.000 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.001 local terms energy: -77.348174 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -9.051 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -233.337881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.337881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.337881 (E_RNA) where: Base-Base interactions energy: -162.561 where: short stacking energy: -63.015 Base-Backbone interact. energy: -0.307 local terms energy: -70.469883 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -212.542987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.542987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.542987 (E_RNA) where: Base-Base interactions energy: -150.839 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.135 local terms energy: -61.568246 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -231.471400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.471400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.471400 (E_RNA) where: Base-Base interactions energy: -159.971 where: short stacking energy: -58.463 Base-Backbone interact. energy: -0.002 local terms energy: -71.498899 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -15.831 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -77.689217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.689217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.689217 (E_RNA) where: Base-Base interactions energy: -27.971 where: short stacking energy: -27.971 Base-Backbone interact. energy: -0.104 local terms energy: -49.614566 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -271.500426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.500426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.500426 (E_RNA) where: Base-Base interactions energy: -188.739 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.001 local terms energy: -82.760462 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -261.810455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.810455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.810455 (E_RNA) where: Base-Base interactions energy: -185.248 where: short stacking energy: -68.621 Base-Backbone interact. energy: -0.793 local terms energy: -75.769387 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -18.270 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: -262.288698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.288698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.288698 (E_RNA) where: Base-Base interactions energy: -183.219 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.712 local terms energy: -78.358086 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -266.259777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.259777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.259777 (E_RNA) where: Base-Base interactions energy: -180.364 where: short stacking energy: -69.853 Base-Backbone interact. energy: -0.007 local terms energy: -85.889705 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -251.771988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.771988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.771988 (E_RNA) where: Base-Base interactions energy: -177.028 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.363 local terms energy: -74.381737 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -9.527 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: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -258.906073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.906073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.906073 (E_RNA) where: Base-Base interactions energy: -180.049 where: short stacking energy: -70.966 Base-Backbone interact. energy: -0.077 local terms energy: -78.780493 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -237.894497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.894497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.894497 (E_RNA) where: Base-Base interactions energy: -175.515 where: short stacking energy: -65.940 Base-Backbone interact. energy: -0.263 local terms energy: -62.116995 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -229.353006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.353006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.353006 (E_RNA) where: Base-Base interactions energy: -157.190 where: short stacking energy: -52.182 Base-Backbone interact. energy: -0.411 local terms energy: -71.752193 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -16.556 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: 300 Temperature: 1.300000 Total energy: -219.559705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.559705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.559705 (E_RNA) where: Base-Base interactions energy: -149.126 where: short stacking energy: -56.181 Base-Backbone interact. energy: -0.103 local terms energy: -70.330486 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -75.154335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.154335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.154335 (E_RNA) where: Base-Base interactions energy: -27.523 where: short stacking energy: -9.465 Base-Backbone interact. energy: -0.045 local terms energy: -47.586783 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: 2.756 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -270.265063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.265063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.265063 (E_RNA) where: Base-Base interactions energy: -184.292 where: short stacking energy: -71.737 Base-Backbone interact. energy: -0.002 local terms energy: -85.971280 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -13.850 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -263.410958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.410958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.410958 (E_RNA) where: Base-Base interactions energy: -179.151 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.002 local terms energy: -84.258103 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -266.289244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.289244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.289244 (E_RNA) where: Base-Base interactions energy: -181.365 where: short stacking energy: -75.382 Base-Backbone interact. energy: -0.121 local terms energy: -84.803327 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -24.370 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -263.964610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.964610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.964610 (E_RNA) where: Base-Base interactions energy: -180.751 where: short stacking energy: -70.231 Base-Backbone interact. energy: -0.335 local terms energy: -82.878888 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -22.595 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: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -257.960217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.960217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.960217 (E_RNA) where: Base-Base interactions energy: -175.978 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.134 local terms energy: -81.848827 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -9.615 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: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -245.129449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.129449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.129449 (E_RNA) where: Base-Base interactions energy: -171.071 where: short stacking energy: -68.398 Base-Backbone interact. energy: 0.186 local terms energy: -74.244876 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -22.116 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: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -243.350684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.350684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.350684 (E_RNA) where: Base-Base interactions energy: -170.723 where: short stacking energy: -66.690 Base-Backbone interact. energy: 0.000 local terms energy: -72.628095 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -223.612083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.612083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.612083 (E_RNA) where: Base-Base interactions energy: -164.813 where: short stacking energy: -66.991 Base-Backbone interact. energy: -0.002 local terms energy: -58.796650 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -10.599 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -207.051367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.051367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.051367 (E_RNA) where: Base-Base interactions energy: -147.926 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.902 local terms energy: -58.223365 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -79.547630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.547630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.547630 (E_RNA) where: Base-Base interactions energy: -25.930 where: short stacking energy: -22.753 Base-Backbone interact. energy: -0.027 local terms energy: -53.590719 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -268.126191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.126191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.126191 (E_RNA) where: Base-Base interactions energy: -186.446 where: short stacking energy: -73.189 Base-Backbone interact. energy: -0.001 local terms energy: -81.678845 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -265.137063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.137063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.137063 (E_RNA) where: Base-Base interactions energy: -185.161 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.009 local terms energy: -79.967799 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -274.042648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.042648 (E_RNA) where: Base-Base interactions energy: -192.929 where: short stacking energy: -80.273 Base-Backbone interact. energy: 0.056 local terms energy: -81.170350 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -19.668 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -262.038117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.038117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.038117 (E_RNA) where: Base-Base interactions energy: -181.349 where: short stacking energy: -72.689 Base-Backbone interact. energy: -0.078 local terms energy: -80.610207 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -251.186653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.186653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.186653 (E_RNA) where: Base-Base interactions energy: -179.053 where: short stacking energy: -66.729 Base-Backbone interact. energy: 1.747 local terms energy: -73.880402 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -229.214135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.214135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.214135 (E_RNA) where: Base-Base interactions energy: -163.638 where: short stacking energy: -61.781 Base-Backbone interact. energy: 0.835 local terms energy: -66.410851 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -252.886799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.886799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.886799 (E_RNA) where: Base-Base interactions energy: -179.537 where: short stacking energy: -73.823 Base-Backbone interact. energy: -0.004 local terms energy: -73.345257 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -223.900033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.900033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.900033 (E_RNA) where: Base-Base interactions energy: -165.978 where: short stacking energy: -63.385 Base-Backbone interact. energy: -0.173 local terms energy: -57.749027 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -222.265993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.265993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.265993 (E_RNA) where: Base-Base interactions energy: -152.760 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.123 local terms energy: -69.382633 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -74.959495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.959495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.959495 (E_RNA) where: Base-Base interactions energy: -25.867 where: short stacking energy: -18.489 Base-Backbone interact. energy: -0.843 local terms energy: -48.249381 where: bonds (distance) C4'-P energy: -7.894 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -270.875883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.875883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.875883 (E_RNA) where: Base-Base interactions energy: -192.224 where: short stacking energy: -81.261 Base-Backbone interact. energy: -0.027 local terms energy: -78.625168 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -264.813480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.813480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.813480 (E_RNA) where: Base-Base interactions energy: -187.750 where: short stacking energy: -78.263 Base-Backbone interact. energy: -0.014 local terms energy: -77.049101 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -12.410 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -266.273336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.273336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.273336 (E_RNA) where: Base-Base interactions energy: -183.017 where: short stacking energy: -77.896 Base-Backbone interact. energy: -0.390 local terms energy: -82.866805 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -259.715071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.715071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.715071 (E_RNA) where: Base-Base interactions energy: -180.201 where: short stacking energy: -71.846 Base-Backbone interact. energy: -0.001 local terms energy: -79.513066 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -249.680226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.680226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.680226 (E_RNA) where: Base-Base interactions energy: -164.837 where: short stacking energy: -73.940 Base-Backbone interact. energy: -0.004 local terms energy: -84.838848 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -249.705444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.705444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.705444 (E_RNA) where: Base-Base interactions energy: -172.000 where: short stacking energy: -68.760 Base-Backbone interact. energy: -0.088 local terms energy: -77.617629 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -21.246 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -245.284602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.284602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.284602 (E_RNA) where: Base-Base interactions energy: -165.230 where: short stacking energy: -63.094 Base-Backbone interact. energy: -0.026 local terms energy: -80.028706 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -218.713235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.713235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.713235 (E_RNA) where: Base-Base interactions energy: -154.570 where: short stacking energy: -64.666 Base-Backbone interact. energy: -0.517 local terms energy: -63.625662 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -224.805150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.805150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.805150 (E_RNA) where: Base-Base interactions energy: -154.605 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.139 local terms energy: -70.061734 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -16.477 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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -73.637362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.637362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.637362 (E_RNA) where: Base-Base interactions energy: -21.265 where: short stacking energy: -19.907 Base-Backbone interact. energy: -0.012 local terms energy: -52.360681 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -272.010269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.010269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.010269 (E_RNA) where: Base-Base interactions energy: -193.902 where: short stacking energy: -80.770 Base-Backbone interact. energy: -0.037 local terms energy: -78.070473 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -6.835 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -266.026709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.026709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.026709 (E_RNA) where: Base-Base interactions energy: -193.974 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.514 local terms energy: -71.538662 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -2.791 tors. eta vs tors. theta energy: -21.483 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: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -267.878222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.878222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.878222 (E_RNA) where: Base-Base interactions energy: -181.937 where: short stacking energy: -72.957 Base-Backbone interact. energy: 1.697 local terms energy: -87.638722 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -242.460020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.460020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.460020 (E_RNA) where: Base-Base interactions energy: -162.605 where: short stacking energy: -66.264 Base-Backbone interact. energy: -0.128 local terms energy: -79.727192 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -264.089560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.089560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.089560 (E_RNA) where: Base-Base interactions energy: -189.071 where: short stacking energy: -72.388 Base-Backbone interact. energy: 1.524 local terms energy: -76.542128 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -252.222430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.222430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.222430 (E_RNA) where: Base-Base interactions energy: -183.584 where: short stacking energy: -71.960 Base-Backbone interact. energy: -0.114 local terms energy: -68.523984 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -23.004 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: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -221.754911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.754911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.754911 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -64.656 Base-Backbone interact. energy: -0.042 local terms energy: -58.684686 where: bonds (distance) C4'-P energy: -7.389 bonds (distance) P-C4' energy: -9.618 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -238.361027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.361027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.361027 (E_RNA) where: Base-Base interactions energy: -167.844 where: short stacking energy: -68.214 Base-Backbone interact. energy: -0.041 local terms energy: -70.475819 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -216.024158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.024158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.024158 (E_RNA) where: Base-Base interactions energy: -147.923 where: short stacking energy: -51.374 Base-Backbone interact. energy: 3.224 local terms energy: -71.325530 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -15.233 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: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -80.426571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.426571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.426571 (E_RNA) where: Base-Base interactions energy: -31.717 where: short stacking energy: -32.617 Base-Backbone interact. energy: -0.821 local terms energy: -47.888684 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -271.555114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.555114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.555114 (E_RNA) where: Base-Base interactions energy: -182.569 where: short stacking energy: -71.231 Base-Backbone interact. energy: -0.101 local terms energy: -88.884796 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -270.650455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.650455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.650455 (E_RNA) where: Base-Base interactions energy: -190.396 where: short stacking energy: -77.967 Base-Backbone interact. energy: -0.001 local terms energy: -80.254290 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -267.329157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.329157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.329157 (E_RNA) where: Base-Base interactions energy: -180.422 where: short stacking energy: -71.599 Base-Backbone interact. energy: -0.051 local terms energy: -86.856289 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -261.742766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.742766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.742766 (E_RNA) where: Base-Base interactions energy: -182.766 where: short stacking energy: -69.694 Base-Backbone interact. energy: 0.548 local terms energy: -79.524324 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -22.477 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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -254.598370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.598370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.598370 (E_RNA) where: Base-Base interactions energy: -172.268 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.005 local terms energy: -82.325942 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -249.082593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.082593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.082593 (E_RNA) where: Base-Base interactions energy: -178.731 where: short stacking energy: -69.963 Base-Backbone interact. energy: -0.606 local terms energy: -69.745899 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -213.761064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.761064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.761064 (E_RNA) where: Base-Base interactions energy: -149.827 where: short stacking energy: -66.591 Base-Backbone interact. energy: -0.334 local terms energy: -63.600738 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -238.672763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.672763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.672763 (E_RNA) where: Base-Base interactions energy: -170.666 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.338 local terms energy: -67.668816 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -207.355347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.355347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.355347 (E_RNA) where: Base-Base interactions energy: -146.944 where: short stacking energy: -57.273 Base-Backbone interact. energy: -0.005 local terms energy: -60.407079 where: bonds (distance) C4'-P energy: -7.611 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -74.317354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.317354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.317354 (E_RNA) where: Base-Base interactions energy: -27.003 where: short stacking energy: -25.914 Base-Backbone interact. energy: -0.232 local terms energy: -47.082234 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -9.634 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -267.653415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.653415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.653415 (E_RNA) where: Base-Base interactions energy: -189.414 where: short stacking energy: -77.594 Base-Backbone interact. energy: -0.042 local terms energy: -78.196753 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -266.441112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.441112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.441112 (E_RNA) where: Base-Base interactions energy: -188.307 where: short stacking energy: -72.245 Base-Backbone interact. energy: -0.000 local terms energy: -78.134037 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -11.907 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: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -253.083292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.083292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.083292 (E_RNA) where: Base-Base interactions energy: -173.136 where: short stacking energy: -65.793 Base-Backbone interact. energy: 0.540 local terms energy: -80.487959 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -269.131800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.131800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.131800 (E_RNA) where: Base-Base interactions energy: -182.644 where: short stacking energy: -71.972 Base-Backbone interact. energy: -0.007 local terms energy: -86.480430 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -250.467487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.467487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.467487 (E_RNA) where: Base-Base interactions energy: -172.532 where: short stacking energy: -68.474 Base-Backbone interact. energy: -0.002 local terms energy: -77.933969 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -19.115 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -250.118249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.118249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.118249 (E_RNA) where: Base-Base interactions energy: -171.839 where: short stacking energy: -63.259 Base-Backbone interact. energy: -0.289 local terms energy: -77.990532 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -9.479 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: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -243.377630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.377630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.377630 (E_RNA) where: Base-Base interactions energy: -169.738 where: short stacking energy: -62.786 Base-Backbone interact. energy: -0.010 local terms energy: -73.629460 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -226.293722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.293722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.293722 (E_RNA) where: Base-Base interactions energy: -163.804 where: short stacking energy: -63.273 Base-Backbone interact. energy: -0.105 local terms energy: -62.384099 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -220.030697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.030697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.030697 (E_RNA) where: Base-Base interactions energy: -149.374 where: short stacking energy: -51.754 Base-Backbone interact. energy: 0.731 local terms energy: -71.386929 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -77.599396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.599396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.599396 (E_RNA) where: Base-Base interactions energy: -37.075 where: short stacking energy: -20.056 Base-Backbone interact. energy: -0.822 local terms energy: -39.702686 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -6.747 flat angles P-C4'-P energy: -7.088 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -275.561861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.561861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.561861 (E_RNA) where: Base-Base interactions energy: -187.254 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.000 local terms energy: -88.307705 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -269.915137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.915137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.915137 (E_RNA) where: Base-Base interactions energy: -183.841 where: short stacking energy: -73.993 Base-Backbone interact. energy: -0.003 local terms energy: -86.071082 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -14.264 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: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -265.971326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.971326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.971326 (E_RNA) where: Base-Base interactions energy: -185.246 where: short stacking energy: -74.529 Base-Backbone interact. energy: -0.020 local terms energy: -80.705898 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -21.259 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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -263.656221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.656221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.656221 (E_RNA) where: Base-Base interactions energy: -185.346 where: short stacking energy: -74.831 Base-Backbone interact. energy: -0.008 local terms energy: -78.302198 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -252.791240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.791240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.791240 (E_RNA) where: Base-Base interactions energy: -176.915 where: short stacking energy: -67.189 Base-Backbone interact. energy: -0.156 local terms energy: -75.719863 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -18.380 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -251.453905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.453905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.453905 (E_RNA) where: Base-Base interactions energy: -175.421 where: short stacking energy: -71.264 Base-Backbone interact. energy: -0.027 local terms energy: -76.005638 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -236.934704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.934704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.934704 (E_RNA) where: Base-Base interactions energy: -168.767 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.003 local terms energy: -68.164230 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -22.880 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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -244.406631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.406631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.406631 (E_RNA) where: Base-Base interactions energy: -173.996 where: short stacking energy: -66.581 Base-Backbone interact. energy: -0.055 local terms energy: -70.356050 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -209.095441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.095441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.095441 (E_RNA) where: Base-Base interactions energy: -150.604 where: short stacking energy: -60.407 Base-Backbone interact. energy: -0.224 local terms energy: -58.267492 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -77.651016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.651016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.651016 (E_RNA) where: Base-Base interactions energy: -37.776 where: short stacking energy: -22.883 Base-Backbone interact. energy: 0.809 local terms energy: -40.683680 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -5.309 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -277.500503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.500503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.500503 (E_RNA) where: Base-Base interactions energy: -193.468 where: short stacking energy: -80.825 Base-Backbone interact. energy: -0.000 local terms energy: -84.031954 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -24.746 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: 308 Temperature: 0.950000 Total energy: -268.591271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.591271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.591271 (E_RNA) where: Base-Base interactions energy: -188.997 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.001 local terms energy: -79.593736 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -264.012268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.012268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.012268 (E_RNA) where: Base-Base interactions energy: -184.633 where: short stacking energy: -74.740 Base-Backbone interact. energy: 1.244 local terms energy: -80.623568 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -246.118684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.118684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.118684 (E_RNA) where: Base-Base interactions energy: -175.979 where: short stacking energy: -72.430 Base-Backbone interact. energy: -0.027 local terms energy: -70.112294 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -18.921 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -251.806282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.806282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.806282 (E_RNA) where: Base-Base interactions energy: -178.032 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.066 local terms energy: -73.707945 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -20.115 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: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -250.247694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.247694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.247694 (E_RNA) where: Base-Base interactions energy: -173.475 where: short stacking energy: -69.431 Base-Backbone interact. energy: -0.156 local terms energy: -76.616330 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -235.634934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.634934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.634934 (E_RNA) where: Base-Base interactions energy: -169.495 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.005 local terms energy: -66.135318 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -221.822047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.822047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.822047 (E_RNA) where: Base-Base interactions energy: -162.672 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.004 local terms energy: -59.145865 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -8.428 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -18.121 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -220.934363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.934363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.934363 (E_RNA) where: Base-Base interactions energy: -158.166 where: short stacking energy: -59.556 Base-Backbone interact. energy: 0.560 local terms energy: -63.328780 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -9.694 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -76.241339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.241339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.241339 (E_RNA) where: Base-Base interactions energy: -34.259 where: short stacking energy: -18.898 Base-Backbone interact. energy: -0.276 local terms energy: -41.706286 where: bonds (distance) C4'-P energy: 1.726 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -268.218193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.218193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.218193 (E_RNA) where: Base-Base interactions energy: -186.716 where: short stacking energy: -74.377 Base-Backbone interact. energy: -0.006 local terms energy: -81.496490 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -263.915519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.915519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.915519 (E_RNA) where: Base-Base interactions energy: -178.835 where: short stacking energy: -65.057 Base-Backbone interact. energy: -0.123 local terms energy: -84.956931 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -23.276 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: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -262.238769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.238769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.238769 (E_RNA) where: Base-Base interactions energy: -188.355 where: short stacking energy: -75.753 Base-Backbone interact. energy: -0.011 local terms energy: -73.872991 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -265.009833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.009833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.009833 (E_RNA) where: Base-Base interactions energy: -183.893 where: short stacking energy: -75.328 Base-Backbone interact. energy: -0.078 local terms energy: -81.038738 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -257.807550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.807550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.807550 (E_RNA) where: Base-Base interactions energy: -180.374 where: short stacking energy: -72.670 Base-Backbone interact. energy: -0.392 local terms energy: -77.041552 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -245.637660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.637660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.637660 (E_RNA) where: Base-Base interactions energy: -171.956 where: short stacking energy: -68.223 Base-Backbone interact. energy: -0.000 local terms energy: -73.681366 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -21.737 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -253.921278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.921278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.921278 (E_RNA) where: Base-Base interactions energy: -180.615 where: short stacking energy: -67.348 Base-Backbone interact. energy: -0.056 local terms energy: -73.250382 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -234.487373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.487373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.487373 (E_RNA) where: Base-Base interactions energy: -168.874 where: short stacking energy: -69.551 Base-Backbone interact. energy: -0.018 local terms energy: -65.595430 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -225.204759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.204759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.204759 (E_RNA) where: Base-Base interactions energy: -160.524 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.008 local terms energy: -64.673321 where: bonds (distance) C4'-P energy: -3.221 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -15.517 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -76.143075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.143075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.143075 (E_RNA) where: Base-Base interactions energy: -26.398 where: short stacking energy: -24.723 Base-Backbone interact. energy: -0.260 local terms energy: -49.485666 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -6.972 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -267.912482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.912482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.912482 (E_RNA) where: Base-Base interactions energy: -185.366 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.073 local terms energy: -82.474442 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -272.036209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.036209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.036209 (E_RNA) where: Base-Base interactions energy: -186.518 where: short stacking energy: -74.949 Base-Backbone interact. energy: -0.010 local terms energy: -85.507855 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -23.725 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -264.355573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.355573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.355573 (E_RNA) where: Base-Base interactions energy: -181.646 where: short stacking energy: -74.283 Base-Backbone interact. energy: -0.272 local terms energy: -82.438241 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -260.293329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.293329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.293329 (E_RNA) where: Base-Base interactions energy: -181.748 where: short stacking energy: -74.692 Base-Backbone interact. energy: 0.645 local terms energy: -79.190374 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -248.979148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.979148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.979148 (E_RNA) where: Base-Base interactions energy: -178.924 where: short stacking energy: -73.114 Base-Backbone interact. energy: -0.102 local terms energy: -69.953056 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -252.954024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.954024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.954024 (E_RNA) where: Base-Base interactions energy: -179.556 where: short stacking energy: -70.529 Base-Backbone interact. energy: -0.010 local terms energy: -73.387964 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -225.608227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.608227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.608227 (E_RNA) where: Base-Base interactions energy: -148.678 where: short stacking energy: -62.106 Base-Backbone interact. energy: -0.025 local terms energy: -76.905741 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -220.722444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.722444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.722444 (E_RNA) where: Base-Base interactions energy: -152.020 where: short stacking energy: -59.942 Base-Backbone interact. energy: -0.104 local terms energy: -68.597956 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -9.940 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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -208.391175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.391175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.391175 (E_RNA) where: Base-Base interactions energy: -139.009 where: short stacking energy: -57.825 Base-Backbone interact. energy: -0.068 local terms energy: -69.314435 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -79.191776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.191776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.191776 (E_RNA) where: Base-Base interactions energy: -22.654 where: short stacking energy: -22.654 Base-Backbone interact. energy: -0.189 local terms energy: -56.349299 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -5.952 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: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -269.181788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.181788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.181788 (E_RNA) where: Base-Base interactions energy: -183.513 where: short stacking energy: -76.337 Base-Backbone interact. energy: -0.390 local terms energy: -85.278204 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -267.400635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.400635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.400635 (E_RNA) where: Base-Base interactions energy: -183.720 where: short stacking energy: -74.086 Base-Backbone interact. energy: -0.582 local terms energy: -83.099352 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -261.029563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.029563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.029563 (E_RNA) where: Base-Base interactions energy: -179.147 where: short stacking energy: -76.014 Base-Backbone interact. energy: -0.014 local terms energy: -81.868171 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -237.626394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.626394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.626394 (E_RNA) where: Base-Base interactions energy: -164.334 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.166 local terms energy: -73.125869 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -252.958007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.958007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.958007 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.012 local terms energy: -79.546516 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -244.115681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.115681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.115681 (E_RNA) where: Base-Base interactions energy: -169.574 where: short stacking energy: -60.747 Base-Backbone interact. energy: -0.434 local terms energy: -74.108166 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -11.409 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: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -243.940653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.940653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.940653 (E_RNA) where: Base-Base interactions energy: -170.227 where: short stacking energy: -66.173 Base-Backbone interact. energy: 0.767 local terms energy: -74.480612 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -239.355770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.355770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.355770 (E_RNA) where: Base-Base interactions energy: -165.660 where: short stacking energy: -64.522 Base-Backbone interact. energy: -0.003 local terms energy: -73.692064 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -193.102897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.102897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.102897 (E_RNA) where: Base-Base interactions energy: -126.951 where: short stacking energy: -54.600 Base-Backbone interact. energy: -0.369 local terms energy: -65.783387 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -11.664 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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -71.193597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.193597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.193597 (E_RNA) where: Base-Base interactions energy: -29.423 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.224 local terms energy: -41.547012 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -267.395752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.395752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.395752 (E_RNA) where: Base-Base interactions energy: -182.249 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.003 local terms energy: -85.143432 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -263.163741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.163741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.163741 (E_RNA) where: Base-Base interactions energy: -179.461 where: short stacking energy: -71.701 Base-Backbone interact. energy: 0.159 local terms energy: -83.862095 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -22.860 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -265.349957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.349957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.349957 (E_RNA) where: Base-Base interactions energy: -182.925 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.101 local terms energy: -82.323328 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -248.997479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.997479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.997479 (E_RNA) where: Base-Base interactions energy: -170.812 where: short stacking energy: -68.675 Base-Backbone interact. energy: -0.131 local terms energy: -78.055229 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -246.845099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.845099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.845099 (E_RNA) where: Base-Base interactions energy: -170.744 where: short stacking energy: -65.417 Base-Backbone interact. energy: -0.454 local terms energy: -75.647760 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -18.165 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -250.702192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.702192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.702192 (E_RNA) where: Base-Base interactions energy: -175.246 where: short stacking energy: -71.646 Base-Backbone interact. energy: -0.036 local terms energy: -75.420508 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -19.492 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -236.719260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.719260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.719260 (E_RNA) where: Base-Base interactions energy: -168.557 where: short stacking energy: -67.171 Base-Backbone interact. energy: -0.000 local terms energy: -68.162032 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -243.027803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.027803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.027803 (E_RNA) where: Base-Base interactions energy: -174.708 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.016 local terms energy: -68.303701 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -21.163 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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -90.262469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.262469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.262469 (E_RNA) where: Base-Base interactions energy: -35.794 where: short stacking energy: -35.794 Base-Backbone interact. energy: -0.087 local terms energy: -54.381233 where: bonds (distance) C4'-P energy: -8.677 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -170.965531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.965531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.965531 (E_RNA) where: Base-Base interactions energy: -115.730 where: short stacking energy: -42.433 Base-Backbone interact. energy: -0.183 local terms energy: -55.052252 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -12.752 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: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -263.437863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.437863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.437863 (E_RNA) where: Base-Base interactions energy: -181.417 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.100 local terms energy: -81.920307 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -264.935716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.935716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.935716 (E_RNA) where: Base-Base interactions energy: -179.044 where: short stacking energy: -68.475 Base-Backbone interact. energy: -0.028 local terms energy: -85.864127 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -21.648 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: 313 Temperature: 1.000000 Total energy: -263.420526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.420526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.420526 (E_RNA) where: Base-Base interactions energy: -183.575 where: short stacking energy: -74.824 Base-Backbone interact. energy: -0.000 local terms energy: -79.845288 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.658 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: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -262.774608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.774608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.774608 (E_RNA) where: Base-Base interactions energy: -185.374 where: short stacking energy: -75.428 Base-Backbone interact. energy: -0.139 local terms energy: -77.262152 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -235.292275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.292275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.292275 (E_RNA) where: Base-Base interactions energy: -162.651 where: short stacking energy: -65.798 Base-Backbone interact. energy: -0.016 local terms energy: -72.624844 where: bonds (distance) C4'-P energy: -9.377 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -238.662144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.662144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.662144 (E_RNA) where: Base-Base interactions energy: -165.223 where: short stacking energy: -61.994 Base-Backbone interact. energy: -0.409 local terms energy: -73.029923 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -17.503 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: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -237.726105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.726105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.726105 (E_RNA) where: Base-Base interactions energy: -160.266 where: short stacking energy: -60.383 Base-Backbone interact. energy: -0.002 local terms energy: -77.458774 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -21.535 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: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -84.958118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.958118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.958118 (E_RNA) where: Base-Base interactions energy: -30.357 where: short stacking energy: -30.357 Base-Backbone interact. energy: -0.199 local terms energy: -54.402695 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -3.788 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -212.626252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.626252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.626252 (E_RNA) where: Base-Base interactions energy: -141.454 where: short stacking energy: -52.741 Base-Backbone interact. energy: -0.005 local terms energy: -71.167431 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -217.789310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.789310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.789310 (E_RNA) where: Base-Base interactions energy: -151.766 where: short stacking energy: -59.819 Base-Backbone interact. energy: -0.020 local terms energy: -66.003439 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -268.086858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.086858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.086858 (E_RNA) where: Base-Base interactions energy: -183.745 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.002 local terms energy: -84.340199 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -23.414 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -266.791000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.791000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.791000 (E_RNA) where: Base-Base interactions energy: -186.713 where: short stacking energy: -74.770 Base-Backbone interact. energy: -0.126 local terms energy: -79.952065 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -263.146709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.146709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.146709 (E_RNA) where: Base-Base interactions energy: -188.215 where: short stacking energy: -74.523 Base-Backbone interact. energy: -0.093 local terms energy: -74.837808 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -19.474 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: 314 Temperature: 1.050000 Total energy: -252.859001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.859001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.859001 (E_RNA) where: Base-Base interactions energy: -176.228 where: short stacking energy: -67.349 Base-Backbone interact. energy: 0.037 local terms energy: -76.667931 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -251.538895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.538895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.538895 (E_RNA) where: Base-Base interactions energy: -175.392 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.033 local terms energy: -76.114532 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -236.274402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.274402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.274402 (E_RNA) where: Base-Base interactions energy: -163.075 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.096 local terms energy: -73.103436 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -218.483553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.483553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.483553 (E_RNA) where: Base-Base interactions energy: -157.441 where: short stacking energy: -59.764 Base-Backbone interact. energy: 0.015 local terms energy: -61.057216 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -9.480 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -85.408139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.408139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.408139 (E_RNA) where: Base-Base interactions energy: -33.937 where: short stacking energy: -33.937 Base-Backbone interact. energy: -0.196 local terms energy: -51.274457 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -198.416515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.416515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.416515 (E_RNA) where: Base-Base interactions energy: -138.362 where: short stacking energy: -48.563 Base-Backbone interact. energy: -0.007 local terms energy: -60.048089 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -177.574569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.574569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.574569 (E_RNA) where: Base-Base interactions energy: -129.545 where: short stacking energy: -52.265 Base-Backbone interact. energy: -0.129 local terms energy: -47.899927 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -6.508 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -274.940204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.940204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.940204 (E_RNA) where: Base-Base interactions energy: -188.271 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.001 local terms energy: -86.668047 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -266.815283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.815283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.815283 (E_RNA) where: Base-Base interactions energy: -184.614 where: short stacking energy: -73.675 Base-Backbone interact. energy: 0.184 local terms energy: -82.385385 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -21.875 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -265.254388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.254388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.254388 (E_RNA) where: Base-Base interactions energy: -190.951 where: short stacking energy: -76.383 Base-Backbone interact. energy: -0.001 local terms energy: -74.302282 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -258.986412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.986412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.986412 (E_RNA) where: Base-Base interactions energy: -181.450 where: short stacking energy: -69.924 Base-Backbone interact. energy: -0.003 local terms energy: -77.532932 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -259.010479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.010479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.010479 (E_RNA) where: Base-Base interactions energy: -185.905 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.002 local terms energy: -73.103330 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -242.709913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.709913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.709913 (E_RNA) where: Base-Base interactions energy: -168.724 where: short stacking energy: -65.086 Base-Backbone interact. energy: 0.889 local terms energy: -74.874594 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -18.832 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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -240.093160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.093160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.093160 (E_RNA) where: Base-Base interactions energy: -164.654 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.032 local terms energy: -75.407062 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -7.050 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -199.295271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.295271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.295271 (E_RNA) where: Base-Base interactions energy: -136.948 where: short stacking energy: -54.422 Base-Backbone interact. energy: -0.442 local terms energy: -61.904889 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -6.779 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -81.288639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.288639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.288639 (E_RNA) where: Base-Base interactions energy: -31.422 where: short stacking energy: -28.993 Base-Backbone interact. energy: -0.231 local terms energy: -49.634984 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -8.480 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: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -151.103340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.103340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.103340 (E_RNA) where: Base-Base interactions energy: -95.855 where: short stacking energy: -45.026 Base-Backbone interact. energy: -0.121 local terms energy: -55.127215 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -272.608857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.608857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.608857 (E_RNA) where: Base-Base interactions energy: -186.710 where: short stacking energy: -76.210 Base-Backbone interact. energy: -0.001 local terms energy: -85.898689 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -10.352 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: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -264.200899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.200899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.200899 (E_RNA) where: Base-Base interactions energy: -188.093 where: short stacking energy: -76.894 Base-Backbone interact. energy: -0.012 local terms energy: -76.096645 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -267.104267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.104267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.104267 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -69.243 Base-Backbone interact. energy: 0.425 local terms energy: -78.044049 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -22.199 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: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -262.307730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.307730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.307730 (E_RNA) where: Base-Base interactions energy: -183.432 where: short stacking energy: -74.827 Base-Backbone interact. energy: 1.090 local terms energy: -79.965898 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -259.530429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.530429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.530429 (E_RNA) where: Base-Base interactions energy: -179.518 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.079 local terms energy: -79.933169 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -8.234 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -241.290995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.290995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.290995 (E_RNA) where: Base-Base interactions energy: -167.205 where: short stacking energy: -69.603 Base-Backbone interact. energy: -0.268 local terms energy: -73.818009 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -211.845538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.845538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.845538 (E_RNA) where: Base-Base interactions energy: -147.698 where: short stacking energy: -60.621 Base-Backbone interact. energy: 2.297 local terms energy: -66.445257 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -197.365526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.365526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.365526 (E_RNA) where: Base-Base interactions energy: -145.111 where: short stacking energy: -61.799 Base-Backbone interact. energy: -0.100 local terms energy: -52.154214 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -9.774 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -189.349530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.349530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.349530 (E_RNA) where: Base-Base interactions energy: -135.372 where: short stacking energy: -61.492 Base-Backbone interact. energy: -0.110 local terms energy: -53.866929 where: bonds (distance) C4'-P energy: -6.311 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -17.254 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -83.132740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.132740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.132740 (E_RNA) where: Base-Base interactions energy: -31.434 where: short stacking energy: -31.255 Base-Backbone interact. energy: -0.089 local terms energy: -51.609658 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -6.851 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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -269.779321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.779321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.779321 (E_RNA) where: Base-Base interactions energy: -185.685 where: short stacking energy: -73.562 Base-Backbone interact. energy: -0.061 local terms energy: -84.032664 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -22.649 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: 317 Temperature: 0.950000 Total energy: -265.437486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.437486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.437486 (E_RNA) where: Base-Base interactions energy: -183.827 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.396 local terms energy: -81.214079 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -23.898 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: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -266.907576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.907576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.907576 (E_RNA) where: Base-Base interactions energy: -186.944 where: short stacking energy: -75.222 Base-Backbone interact. energy: -0.097 local terms energy: -79.865878 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -255.949868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.949868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.949868 (E_RNA) where: Base-Base interactions energy: -178.131 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.009 local terms energy: -77.809527 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -257.904579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.904579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.904579 (E_RNA) where: Base-Base interactions energy: -181.153 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.002 local terms energy: -76.750101 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -238.643410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.643410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.643410 (E_RNA) where: Base-Base interactions energy: -167.853 where: short stacking energy: -69.257 Base-Backbone interact. energy: 0.732 local terms energy: -71.522754 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -8.822 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -8.396 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -225.093958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.093958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.093958 (E_RNA) where: Base-Base interactions energy: -151.452 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.307 local terms energy: -73.334975 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -16.235 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: 317 Temperature: 1.250000 Total energy: -168.369811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.369811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.369811 (E_RNA) where: Base-Base interactions energy: -106.698 where: short stacking energy: -41.286 Base-Backbone interact. energy: -0.297 local terms energy: -61.374534 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -229.180444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.180444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.180444 (E_RNA) where: Base-Base interactions energy: -157.580 where: short stacking energy: -61.738 Base-Backbone interact. energy: -0.034 local terms energy: -71.567066 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -85.775437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.775437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.775437 (E_RNA) where: Base-Base interactions energy: -32.387 where: short stacking energy: -23.360 Base-Backbone interact. energy: -0.317 local terms energy: -53.071288 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -6.134 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: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -274.479853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.479853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.479853 (E_RNA) where: Base-Base interactions energy: -188.681 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.193 local terms energy: -85.606157 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -8.434 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -263.998090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.998090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.998090 (E_RNA) where: Base-Base interactions energy: -189.576 where: short stacking energy: -79.402 Base-Backbone interact. energy: -0.366 local terms energy: -74.056001 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -262.362899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.362899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.362899 (E_RNA) where: Base-Base interactions energy: -187.845 where: short stacking energy: -71.332 Base-Backbone interact. energy: -0.323 local terms energy: -74.195092 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -5.368 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -263.516043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.516043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.516043 (E_RNA) where: Base-Base interactions energy: -179.341 where: short stacking energy: -66.752 Base-Backbone interact. energy: -0.003 local terms energy: -84.171944 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -238.849204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.849204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.849204 (E_RNA) where: Base-Base interactions energy: -170.438 where: short stacking energy: -62.708 Base-Backbone interact. energy: -0.207 local terms energy: -68.204911 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -249.059215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.059215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.059215 (E_RNA) where: Base-Base interactions energy: -172.430 where: short stacking energy: -70.950 Base-Backbone interact. energy: -0.338 local terms energy: -76.291991 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -244.866303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.866303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.866303 (E_RNA) where: Base-Base interactions energy: -169.288 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.001 local terms energy: -75.577658 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -20.525 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -176.487092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.487092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.487092 (E_RNA) where: Base-Base interactions energy: -116.370 where: short stacking energy: -47.783 Base-Backbone interact. energy: -0.011 local terms energy: -60.105587 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -10.571 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -234.900281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.900281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.900281 (E_RNA) where: Base-Base interactions energy: -166.560 where: short stacking energy: -61.267 Base-Backbone interact. energy: 0.973 local terms energy: -69.313268 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -81.869545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.869545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.869545 (E_RNA) where: Base-Base interactions energy: -28.126 where: short stacking energy: -28.126 Base-Backbone interact. energy: -0.393 local terms energy: -53.350147 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -270.640732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.640732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.640732 (E_RNA) where: Base-Base interactions energy: -188.291 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.064 local terms energy: -82.285895 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.637 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -265.311199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.311199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.311199 (E_RNA) where: Base-Base interactions energy: -185.808 where: short stacking energy: -74.413 Base-Backbone interact. energy: -0.136 local terms energy: -79.367722 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -260.505794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.505794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.505794 (E_RNA) where: Base-Base interactions energy: -187.507 where: short stacking energy: -77.037 Base-Backbone interact. energy: -0.100 local terms energy: -72.898618 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -247.796015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.796015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.796015 (E_RNA) where: Base-Base interactions energy: -174.912 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.144 local terms energy: -72.739786 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -250.973558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.973558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.973558 (E_RNA) where: Base-Base interactions energy: -169.486 where: short stacking energy: -64.625 Base-Backbone interact. energy: -0.015 local terms energy: -81.472273 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -248.260982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.260982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.260982 (E_RNA) where: Base-Base interactions energy: -178.796 where: short stacking energy: -72.769 Base-Backbone interact. energy: -0.007 local terms energy: -69.458209 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -234.884877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.884877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.884877 (E_RNA) where: Base-Base interactions energy: -162.473 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.053 local terms energy: -72.359135 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -239.970476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.970476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.970476 (E_RNA) where: Base-Base interactions energy: -165.394 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.038 local terms energy: -74.538729 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -174.254581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.254581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.254581 (E_RNA) where: Base-Base interactions energy: -120.371 where: short stacking energy: -52.086 Base-Backbone interact. energy: -0.030 local terms energy: -53.852924 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -10.883 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -80.871859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.871859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.871859 (E_RNA) where: Base-Base interactions energy: -23.024 where: short stacking energy: -15.340 Base-Backbone interact. energy: -0.580 local terms energy: -57.267702 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -3.266 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: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -266.331670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.331670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.331670 (E_RNA) where: Base-Base interactions energy: -186.365 where: short stacking energy: -71.737 Base-Backbone interact. energy: -0.021 local terms energy: -79.944951 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -267.756966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.756966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.756966 (E_RNA) where: Base-Base interactions energy: -187.032 where: short stacking energy: -76.051 Base-Backbone interact. energy: -0.137 local terms energy: -80.587607 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -263.314392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.314392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.314392 (E_RNA) where: Base-Base interactions energy: -183.378 where: short stacking energy: -75.752 Base-Backbone interact. energy: -0.587 local terms energy: -79.349785 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -261.585185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.585185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.585185 (E_RNA) where: Base-Base interactions energy: -181.486 where: short stacking energy: -73.092 Base-Backbone interact. energy: -0.114 local terms energy: -79.985899 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -248.889575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.889575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.889575 (E_RNA) where: Base-Base interactions energy: -175.473 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.024 local terms energy: -73.393108 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -251.669252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.669252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.669252 (E_RNA) where: Base-Base interactions energy: -176.280 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.080 local terms energy: -75.309248 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -252.496913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.496913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.496913 (E_RNA) where: Base-Base interactions energy: -175.838 where: short stacking energy: -70.466 Base-Backbone interact. energy: -0.004 local terms energy: -76.654763 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -218.218159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.218159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.218159 (E_RNA) where: Base-Base interactions energy: -149.680 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.070 local terms energy: -68.467751 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -177.182909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.182909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.182909 (E_RNA) where: Base-Base interactions energy: -115.683 where: short stacking energy: -50.242 Base-Backbone interact. energy: -0.042 local terms energy: -61.457955 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -10.427 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: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -76.594278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.594278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.594278 (E_RNA) where: Base-Base interactions energy: -23.564 where: short stacking energy: -17.645 Base-Backbone interact. energy: -0.277 local terms energy: -52.753569 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -3.282 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: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -273.874230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.874230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.874230 (E_RNA) where: Base-Base interactions energy: -184.694 where: short stacking energy: -73.280 Base-Backbone interact. energy: -0.246 local terms energy: -88.934831 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -259.488948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.488948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.488948 (E_RNA) where: Base-Base interactions energy: -178.744 where: short stacking energy: -65.248 Base-Backbone interact. energy: -0.090 local terms energy: -80.654392 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -263.419630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.419630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.419630 (E_RNA) where: Base-Base interactions energy: -180.922 where: short stacking energy: -75.543 Base-Backbone interact. energy: -0.063 local terms energy: -82.434207 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -255.827648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.827648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.827648 (E_RNA) where: Base-Base interactions energy: -180.110 where: short stacking energy: -68.726 Base-Backbone interact. energy: -0.394 local terms energy: -75.324481 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -256.909729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.909729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.909729 (E_RNA) where: Base-Base interactions energy: -176.880 where: short stacking energy: -70.468 Base-Backbone interact. energy: -0.032 local terms energy: -79.997899 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -10.719 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: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -254.577350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577350 (E_RNA) where: Base-Base interactions energy: -174.640 where: short stacking energy: -68.085 Base-Backbone interact. energy: -0.019 local terms energy: -79.917964 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -22.573 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -239.792542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.792542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.792542 (E_RNA) where: Base-Base interactions energy: -164.200 where: short stacking energy: -65.463 Base-Backbone interact. energy: -0.004 local terms energy: -75.588491 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -240.311274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.311274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.311274 (E_RNA) where: Base-Base interactions energy: -166.627 where: short stacking energy: -71.385 Base-Backbone interact. energy: -0.009 local terms energy: -73.675803 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -160.101719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.101719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.101719 (E_RNA) where: Base-Base interactions energy: -101.445 where: short stacking energy: -37.678 Base-Backbone interact. energy: -0.479 local terms energy: -58.177771 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -5.918 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -91.969437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.969437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.969437 (E_RNA) where: Base-Base interactions energy: -40.695 where: short stacking energy: -37.047 Base-Backbone interact. energy: -0.314 local terms energy: -50.960454 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -266.588570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.588570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.588570 (E_RNA) where: Base-Base interactions energy: -182.771 where: short stacking energy: -75.778 Base-Backbone interact. energy: -0.324 local terms energy: -83.493650 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -273.836371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.836371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.836371 (E_RNA) where: Base-Base interactions energy: -190.251 where: short stacking energy: -80.361 Base-Backbone interact. energy: -0.002 local terms energy: -83.583753 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -262.881279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.881279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.881279 (E_RNA) where: Base-Base interactions energy: -184.637 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.020 local terms energy: -78.223697 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -257.513984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.513984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.513984 (E_RNA) where: Base-Base interactions energy: -179.591 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.349 local terms energy: -77.574141 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -8.298 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -259.819207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.819207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.819207 (E_RNA) where: Base-Base interactions energy: -175.763 where: short stacking energy: -68.140 Base-Backbone interact. energy: -0.518 local terms energy: -83.538547 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -10.446 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: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -225.644427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.644427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.644427 (E_RNA) where: Base-Base interactions energy: -156.979 where: short stacking energy: -62.981 Base-Backbone interact. energy: -1.037 local terms energy: -67.628597 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -18.787 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: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -255.482589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.482589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.482589 (E_RNA) where: Base-Base interactions energy: -175.840 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.001 local terms energy: -79.641579 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -239.349377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.349377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.349377 (E_RNA) where: Base-Base interactions energy: -166.459 where: short stacking energy: -67.662 Base-Backbone interact. energy: -0.250 local terms energy: -72.640953 where: bonds (distance) C4'-P energy: -8.134 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -21.341 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -201.602079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.602079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.602079 (E_RNA) where: Base-Base interactions energy: -141.355 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.279 local terms energy: -59.968119 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -13.079 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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -71.675634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.675634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.675634 (E_RNA) where: Base-Base interactions energy: -21.852 where: short stacking energy: -17.792 Base-Backbone interact. energy: 0.823 local terms energy: -50.647165 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: 4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -276.540823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.540823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.540823 (E_RNA) where: Base-Base interactions energy: -189.891 where: short stacking energy: -77.045 Base-Backbone interact. energy: -0.004 local terms energy: -86.645190 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -268.183996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.183996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.183996 (E_RNA) where: Base-Base interactions energy: -183.204 where: short stacking energy: -74.614 Base-Backbone interact. energy: -0.000 local terms energy: -84.979833 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -13.181 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -261.772462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.772462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.772462 (E_RNA) where: Base-Base interactions energy: -177.944 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.002 local terms energy: -83.827066 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -268.233540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.233540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.233540 (E_RNA) where: Base-Base interactions energy: -188.201 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.001 local terms energy: -80.030792 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -257.218176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.218176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.218176 (E_RNA) where: Base-Base interactions energy: -179.893 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.006 local terms energy: -77.318541 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -21.927 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -227.390190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.390190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.390190 (E_RNA) where: Base-Base interactions energy: -148.833 where: short stacking energy: -69.187 Base-Backbone interact. energy: -0.031 local terms energy: -78.526205 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -233.177589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.177589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.177589 (E_RNA) where: Base-Base interactions energy: -162.856 where: short stacking energy: -60.962 Base-Backbone interact. energy: -0.151 local terms energy: -70.170388 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -226.144576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.144576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.144576 (E_RNA) where: Base-Base interactions energy: -158.115 where: short stacking energy: -55.169 Base-Backbone interact. energy: -0.084 local terms energy: -67.946153 where: bonds (distance) C4'-P energy: -9.908 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -213.693035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.693035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.693035 (E_RNA) where: Base-Base interactions energy: -146.246 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.164 local terms energy: -67.283890 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -77.945484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.945484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.945484 (E_RNA) where: Base-Base interactions energy: -22.615 where: short stacking energy: -17.023 Base-Backbone interact. energy: -0.281 local terms energy: -55.049318 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -7.310 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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -269.279069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.279069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.279069 (E_RNA) where: Base-Base interactions energy: -182.316 where: short stacking energy: -78.849 Base-Backbone interact. energy: -0.007 local terms energy: -86.956046 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -270.856704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.856704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.856704 (E_RNA) where: Base-Base interactions energy: -183.731 where: short stacking energy: -69.842 Base-Backbone interact. energy: -0.020 local terms energy: -87.105732 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -267.143452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.143452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.143452 (E_RNA) where: Base-Base interactions energy: -181.113 where: short stacking energy: -71.369 Base-Backbone interact. energy: -0.001 local terms energy: -86.029848 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -23.563 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: 324 Temperature: 1.050000 Total energy: -255.734832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.734832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.734832 (E_RNA) where: Base-Base interactions energy: -174.139 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.101 local terms energy: -81.494871 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -252.775557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.775557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.775557 (E_RNA) where: Base-Base interactions energy: -173.894 where: short stacking energy: -68.312 Base-Backbone interact. energy: -0.315 local terms energy: -78.566818 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -235.043896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.043896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.043896 (E_RNA) where: Base-Base interactions energy: -156.746 where: short stacking energy: -68.396 Base-Backbone interact. energy: -0.006 local terms energy: -78.291748 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -228.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.605757 (E_RNA) where: Base-Base interactions energy: -152.380 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.039 local terms energy: -76.186585 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -231.379727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.379727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.379727 (E_RNA) where: Base-Base interactions energy: -157.667 where: short stacking energy: -64.904 Base-Backbone interact. energy: -0.001 local terms energy: -73.711405 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -22.094 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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -230.649291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.649291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.649291 (E_RNA) where: Base-Base interactions energy: -159.830 where: short stacking energy: -68.372 Base-Backbone interact. energy: -0.085 local terms energy: -70.734231 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -86.931456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.931456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.931456 (E_RNA) where: Base-Base interactions energy: -33.142 where: short stacking energy: -32.825 Base-Backbone interact. energy: 0.617 local terms energy: -54.406215 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -276.386411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.386411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.386411 (E_RNA) where: Base-Base interactions energy: -189.564 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.123 local terms energy: -86.699050 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -13.583 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: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -267.152304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.152304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.152304 (E_RNA) where: Base-Base interactions energy: -184.153 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.034 local terms energy: -82.965658 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -263.757578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.757578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.757578 (E_RNA) where: Base-Base interactions energy: -187.330 where: short stacking energy: -74.577 Base-Backbone interact. energy: -0.002 local terms energy: -76.425947 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -255.251306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.251306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.251306 (E_RNA) where: Base-Base interactions energy: -175.030 where: short stacking energy: -72.279 Base-Backbone interact. energy: -0.575 local terms energy: -79.646398 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -22.235 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -245.356948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.356948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.356948 (E_RNA) where: Base-Base interactions energy: -166.554 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.022 local terms energy: -78.780704 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -22.692 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -237.718806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.718806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.718806 (E_RNA) where: Base-Base interactions energy: -162.646 where: short stacking energy: -60.192 Base-Backbone interact. energy: -0.015 local terms energy: -75.057810 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -233.706256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.706256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.706256 (E_RNA) where: Base-Base interactions energy: -154.667 where: short stacking energy: -63.409 Base-Backbone interact. energy: -0.006 local terms energy: -79.033200 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -238.997348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.997348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.997348 (E_RNA) where: Base-Base interactions energy: -159.834 where: short stacking energy: -67.766 Base-Backbone interact. energy: 0.558 local terms energy: -79.720763 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -187.276677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.276677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.276677 (E_RNA) where: Base-Base interactions energy: -129.296 where: short stacking energy: -52.056 Base-Backbone interact. energy: -0.324 local terms energy: -57.657300 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -80.666854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.666854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.666854 (E_RNA) where: Base-Base interactions energy: -28.120 where: short stacking energy: -28.120 Base-Backbone interact. energy: -0.015 local terms energy: -52.531721 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: 0.172 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: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -272.888561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.888561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.888561 (E_RNA) where: Base-Base interactions energy: -185.337 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.350 local terms energy: -87.202088 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -268.598568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.598568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.598568 (E_RNA) where: Base-Base interactions energy: -186.120 where: short stacking energy: -75.392 Base-Backbone interact. energy: -0.442 local terms energy: -82.036883 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -259.992726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.992726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.992726 (E_RNA) where: Base-Base interactions energy: -180.487 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.033 local terms energy: -79.472864 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -21.808 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: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -256.583004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.583004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.583004 (E_RNA) where: Base-Base interactions energy: -177.498 where: short stacking energy: -73.705 Base-Backbone interact. energy: -0.024 local terms energy: -79.061033 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -263.331516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.331516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.331516 (E_RNA) where: Base-Base interactions energy: -184.488 where: short stacking energy: -75.728 Base-Backbone interact. energy: -0.020 local terms energy: -78.823336 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -253.779544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.779544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.779544 (E_RNA) where: Base-Base interactions energy: -180.437 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.084 local terms energy: -73.259324 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -10.544 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -240.544026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.544026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.544026 (E_RNA) where: Base-Base interactions energy: -163.921 where: short stacking energy: -69.577 Base-Backbone interact. energy: -0.044 local terms energy: -76.579507 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -235.060904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.060904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.060904 (E_RNA) where: Base-Base interactions energy: -158.434 where: short stacking energy: -59.777 Base-Backbone interact. energy: -0.010 local terms energy: -76.617298 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -23.057 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: 326 Temperature: 1.300000 Total energy: -223.705603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.705603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.705603 (E_RNA) where: Base-Base interactions energy: -158.252 where: short stacking energy: -66.174 Base-Backbone interact. energy: -0.090 local terms energy: -65.363828 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -15.780 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -69.953205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.953205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.953205 (E_RNA) where: Base-Base interactions energy: -22.449 where: short stacking energy: -19.147 Base-Backbone interact. energy: -0.074 local terms energy: -47.430203 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -6.867 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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -267.835255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.835255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.835255 (E_RNA) where: Base-Base interactions energy: -183.723 where: short stacking energy: -74.521 Base-Backbone interact. energy: -0.035 local terms energy: -84.076881 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -268.986533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.986533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.986533 (E_RNA) where: Base-Base interactions energy: -185.737 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.187 local terms energy: -83.062011 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -265.588758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.588758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.588758 (E_RNA) where: Base-Base interactions energy: -179.247 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.013 local terms energy: -86.328072 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -263.838441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.838441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.838441 (E_RNA) where: Base-Base interactions energy: -188.858 where: short stacking energy: -77.415 Base-Backbone interact. energy: -0.306 local terms energy: -74.674615 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -11.253 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: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -258.839207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.839207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.839207 (E_RNA) where: Base-Base interactions energy: -181.382 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.659 local terms energy: -76.798210 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -245.587294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.587294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.587294 (E_RNA) where: Base-Base interactions energy: -166.949 where: short stacking energy: -65.160 Base-Backbone interact. energy: -0.326 local terms energy: -78.312588 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -23.588 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -244.983504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.983504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.983504 (E_RNA) where: Base-Base interactions energy: -173.433 where: short stacking energy: -67.503 Base-Backbone interact. energy: -0.068 local terms energy: -71.481822 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -225.177758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.177758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.177758 (E_RNA) where: Base-Base interactions energy: -150.599 where: short stacking energy: -70.254 Base-Backbone interact. energy: -0.055 local terms energy: -74.524265 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -205.694287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.694287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.694287 (E_RNA) where: Base-Base interactions energy: -140.668 where: short stacking energy: -55.065 Base-Backbone interact. energy: -0.009 local terms energy: -65.017192 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -73.246092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.246092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.246092 (E_RNA) where: Base-Base interactions energy: -24.577 where: short stacking energy: -24.046 Base-Backbone interact. energy: -0.129 local terms energy: -48.539896 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -272.739639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.739639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.739639 (E_RNA) where: Base-Base interactions energy: -187.067 where: short stacking energy: -69.014 Base-Backbone interact. energy: -0.078 local terms energy: -85.594553 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -24.502 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: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -266.129175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.129175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.129175 (E_RNA) where: Base-Base interactions energy: -181.826 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.770 local terms energy: -83.533265 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -13.581 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -260.742777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.742777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.742777 (E_RNA) where: Base-Base interactions energy: -185.918 where: short stacking energy: -74.202 Base-Backbone interact. energy: -0.056 local terms energy: -74.768836 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -258.561394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.561394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.561394 (E_RNA) where: Base-Base interactions energy: -182.708 where: short stacking energy: -71.099 Base-Backbone interact. energy: -0.035 local terms energy: -75.818974 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -250.386398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.386398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.386398 (E_RNA) where: Base-Base interactions energy: -168.501 where: short stacking energy: -61.768 Base-Backbone interact. energy: -0.033 local terms energy: -81.851958 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -247.155923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.155923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.155923 (E_RNA) where: Base-Base interactions energy: -179.594 where: short stacking energy: -68.138 Base-Backbone interact. energy: -0.132 local terms energy: -67.430157 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -21.133 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -234.213524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.213524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.213524 (E_RNA) where: Base-Base interactions energy: -169.061 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.010 local terms energy: -65.142443 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -234.640896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.640896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.640896 (E_RNA) where: Base-Base interactions energy: -161.136 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.105 local terms energy: -73.399298 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -11.965 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: 328 Temperature: 1.300000 Total energy: -222.999561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.999561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.999561 (E_RNA) where: Base-Base interactions energy: -157.898 where: short stacking energy: -60.526 Base-Backbone interact. energy: -0.107 local terms energy: -64.994680 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -71.725051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.725051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.725051 (E_RNA) where: Base-Base interactions energy: -28.310 where: short stacking energy: -19.062 Base-Backbone interact. energy: -0.059 local terms energy: -43.356619 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -0.701 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -271.285479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.285479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.285479 (E_RNA) where: Base-Base interactions energy: -189.412 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.188 local terms energy: -81.684840 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -266.968373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.968373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.968373 (E_RNA) where: Base-Base interactions energy: -185.120 where: short stacking energy: -76.462 Base-Backbone interact. energy: 0.778 local terms energy: -82.626631 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -260.632745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.632745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.632745 (E_RNA) where: Base-Base interactions energy: -184.175 where: short stacking energy: -68.886 Base-Backbone interact. energy: -0.017 local terms energy: -76.440510 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -12.798 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -265.769860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.769860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.769860 (E_RNA) where: Base-Base interactions energy: -184.624 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.001 local terms energy: -81.145604 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -248.868859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.868859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.868859 (E_RNA) where: Base-Base interactions energy: -179.840 where: short stacking energy: -72.067 Base-Backbone interact. energy: -0.001 local terms energy: -69.028252 where: bonds (distance) C4'-P energy: -10.715 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -244.885729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.885729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.885729 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -64.226 Base-Backbone interact. energy: -0.216 local terms energy: -76.253004 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -250.868088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.868088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.868088 (E_RNA) where: Base-Base interactions energy: -180.501 where: short stacking energy: -67.187 Base-Backbone interact. energy: -0.011 local terms energy: -70.355861 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -237.503242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.503242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.503242 (E_RNA) where: Base-Base interactions energy: -167.662 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.123 local terms energy: -69.717974 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -10.449 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -7.728 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -213.992986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.992986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.992986 (E_RNA) where: Base-Base interactions energy: -151.271 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.009 local terms energy: -62.713098 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -78.862714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.862714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.862714 (E_RNA) where: Base-Base interactions energy: -37.030 where: short stacking energy: -30.818 Base-Backbone interact. energy: 2.332 local terms energy: -44.164032 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -3.592 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -272.293833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.293833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.293833 (E_RNA) where: Base-Base interactions energy: -191.767 where: short stacking energy: -78.347 Base-Backbone interact. energy: -0.052 local terms energy: -80.474740 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -268.187687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.187687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.187687 (E_RNA) where: Base-Base interactions energy: -186.433 where: short stacking energy: -71.703 Base-Backbone interact. energy: -0.250 local terms energy: -81.505404 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -261.798825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.798825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.798825 (E_RNA) where: Base-Base interactions energy: -183.191 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.026 local terms energy: -78.581634 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -266.336877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.336877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.336877 (E_RNA) where: Base-Base interactions energy: -182.849 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.100 local terms energy: -83.387399 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -23.222 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -255.070966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.070966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.070966 (E_RNA) where: Base-Base interactions energy: -178.810 where: short stacking energy: -68.692 Base-Backbone interact. energy: -0.461 local terms energy: -75.800451 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -246.467581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.467581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.467581 (E_RNA) where: Base-Base interactions energy: -172.588 where: short stacking energy: -66.858 Base-Backbone interact. energy: -0.054 local terms energy: -73.825501 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -222.197627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.197627 (E_RNA) where: Base-Base interactions energy: -145.331 where: short stacking energy: -58.765 Base-Backbone interact. energy: -0.013 local terms energy: -76.853585 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -241.830502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.830502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.830502 (E_RNA) where: Base-Base interactions energy: -173.376 where: short stacking energy: -65.693 Base-Backbone interact. energy: -0.579 local terms energy: -67.876048 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -228.410119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.410119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.410119 (E_RNA) where: Base-Base interactions energy: -167.728 where: short stacking energy: -60.603 Base-Backbone interact. energy: -0.086 local terms energy: -60.595776 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -85.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.277799 (E_RNA) where: Base-Base interactions energy: -34.236 where: short stacking energy: -32.210 Base-Backbone interact. energy: 1.495 local terms energy: -52.536960 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -8.767 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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -274.058636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.058636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.058636 (E_RNA) where: Base-Base interactions energy: -191.019 where: short stacking energy: -73.868 Base-Backbone interact. energy: -0.088 local terms energy: -82.951487 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -23.914 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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -262.419547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.419547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.419547 (E_RNA) where: Base-Base interactions energy: -179.517 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.000 local terms energy: -82.902502 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -256.971537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.971537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.971537 (E_RNA) where: Base-Base interactions energy: -174.661 where: short stacking energy: -65.934 Base-Backbone interact. energy: -0.015 local terms energy: -82.295611 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -254.912102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.912102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.912102 (E_RNA) where: Base-Base interactions energy: -184.325 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.091 local terms energy: -70.496420 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -21.944 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -257.905920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.905920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.905920 (E_RNA) where: Base-Base interactions energy: -179.863 where: short stacking energy: -73.856 Base-Backbone interact. energy: -0.004 local terms energy: -78.038799 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -25.380 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -235.570058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.570058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.570058 (E_RNA) where: Base-Base interactions energy: -165.644 where: short stacking energy: -59.756 Base-Backbone interact. energy: -0.005 local terms energy: -69.921716 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -14.797 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: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -247.922080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.922080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.922080 (E_RNA) where: Base-Base interactions energy: -173.783 where: short stacking energy: -69.622 Base-Backbone interact. energy: -0.001 local terms energy: -74.138654 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -11.986 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: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -235.659402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.659402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.659402 (E_RNA) where: Base-Base interactions energy: -159.220 where: short stacking energy: -64.379 Base-Backbone interact. energy: -0.008 local terms energy: -76.431782 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -13.022 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -227.622191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.622191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.622191 (E_RNA) where: Base-Base interactions energy: -152.300 where: short stacking energy: -60.758 Base-Backbone interact. energy: -0.065 local terms energy: -75.257275 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -71.520484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.520484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.520484 (E_RNA) where: Base-Base interactions energy: -20.938 where: short stacking energy: -20.938 Base-Backbone interact. energy: 0.461 local terms energy: -51.043582 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: 0.966 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -273.216474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.216474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.216474 (E_RNA) where: Base-Base interactions energy: -192.904 where: short stacking energy: -76.593 Base-Backbone interact. energy: -0.320 local terms energy: -79.992952 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -275.485133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.485133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.485133 (E_RNA) where: Base-Base interactions energy: -188.730 where: short stacking energy: -74.847 Base-Backbone interact. energy: -0.869 local terms energy: -85.886479 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -23.151 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: 332 Temperature: 1.000000 Total energy: -262.323649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.323649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.323649 (E_RNA) where: Base-Base interactions energy: -183.381 where: short stacking energy: -70.930 Base-Backbone interact. energy: 0.245 local terms energy: -79.187923 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -21.412 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -264.707500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.707500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.707500 (E_RNA) where: Base-Base interactions energy: -188.135 where: short stacking energy: -75.822 Base-Backbone interact. energy: -0.078 local terms energy: -76.494351 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -258.606706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.606706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.606706 (E_RNA) where: Base-Base interactions energy: -180.493 where: short stacking energy: -69.093 Base-Backbone interact. energy: -0.001 local terms energy: -78.113414 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -251.528130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.528130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.528130 (E_RNA) where: Base-Base interactions energy: -176.845 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.017 local terms energy: -74.666650 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -8.710 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -21.636 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -212.340052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.340052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.340052 (E_RNA) where: Base-Base interactions energy: -150.858 where: short stacking energy: -61.976 Base-Backbone interact. energy: -0.084 local terms energy: -61.398299 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -7.682 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -15.085 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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -243.282793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.282793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.282793 (E_RNA) where: Base-Base interactions energy: -170.334 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.002 local terms energy: -72.946849 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -223.638202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.638202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.638202 (E_RNA) where: Base-Base interactions energy: -153.633 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.038 local terms energy: -69.967313 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -75.832428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.832428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.832428 (E_RNA) where: Base-Base interactions energy: -24.198 where: short stacking energy: -20.504 Base-Backbone interact. energy: -0.565 local terms energy: -51.069282 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -275.700510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.700510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.700510 (E_RNA) where: Base-Base interactions energy: -193.970 where: short stacking energy: -77.908 Base-Backbone interact. energy: -0.072 local terms energy: -81.657804 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -22.210 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -268.938104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.938104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.938104 (E_RNA) where: Base-Base interactions energy: -185.038 where: short stacking energy: -76.044 Base-Backbone interact. energy: -0.076 local terms energy: -83.823794 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -260.829510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.829510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.829510 (E_RNA) where: Base-Base interactions energy: -183.918 where: short stacking energy: -73.182 Base-Backbone interact. energy: -0.003 local terms energy: -76.908551 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -20.937 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -264.812300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.812300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.812300 (E_RNA) where: Base-Base interactions energy: -184.940 where: short stacking energy: -72.223 Base-Backbone interact. energy: -0.000 local terms energy: -79.872332 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -256.086628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.086628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.086628 (E_RNA) where: Base-Base interactions energy: -173.143 where: short stacking energy: -67.099 Base-Backbone interact. energy: -0.001 local terms energy: -82.942166 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -9.684 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: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -241.322989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.322989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.322989 (E_RNA) where: Base-Base interactions energy: -164.670 where: short stacking energy: -61.705 Base-Backbone interact. energy: 1.864 local terms energy: -78.517665 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -242.423842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.423842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.423842 (E_RNA) where: Base-Base interactions energy: -167.018 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.587 local terms energy: -74.818531 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -20.841 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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -242.930023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.930023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.930023 (E_RNA) where: Base-Base interactions energy: -165.162 where: short stacking energy: -57.919 Base-Backbone interact. energy: -0.579 local terms energy: -77.189543 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -21.410 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -218.905069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.905069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.905069 (E_RNA) where: Base-Base interactions energy: -148.095 where: short stacking energy: -59.365 Base-Backbone interact. energy: -0.158 local terms energy: -70.651961 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -17.528 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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -77.736729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.736729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.736729 (E_RNA) where: Base-Base interactions energy: -29.020 where: short stacking energy: -27.921 Base-Backbone interact. energy: -0.072 local terms energy: -48.644457 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -4.824 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: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -266.698923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.698923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.698923 (E_RNA) where: Base-Base interactions energy: -186.071 where: short stacking energy: -73.226 Base-Backbone interact. energy: -0.001 local terms energy: -80.626177 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -268.154490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.154490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.154490 (E_RNA) where: Base-Base interactions energy: -182.137 where: short stacking energy: -75.414 Base-Backbone interact. energy: -0.172 local terms energy: -85.845448 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -25.047 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -261.139578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.139578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.139578 (E_RNA) where: Base-Base interactions energy: -178.436 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.001 local terms energy: -82.702374 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -19.937 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -259.413321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.413321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.413321 (E_RNA) where: Base-Base interactions energy: -186.384 where: short stacking energy: -68.980 Base-Backbone interact. energy: -0.088 local terms energy: -72.941284 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -254.789927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.789927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.789927 (E_RNA) where: Base-Base interactions energy: -188.954 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.019 local terms energy: -65.817304 where: bonds (distance) C4'-P energy: -9.224 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -222.636689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.636689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.636689 (E_RNA) where: Base-Base interactions energy: -156.066 where: short stacking energy: -62.768 Base-Backbone interact. energy: -0.030 local terms energy: -66.540905 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -245.289428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.289428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.289428 (E_RNA) where: Base-Base interactions energy: -170.760 where: short stacking energy: -68.340 Base-Backbone interact. energy: -0.787 local terms energy: -73.742336 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -244.585221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.585221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.585221 (E_RNA) where: Base-Base interactions energy: -173.094 where: short stacking energy: -68.024 Base-Backbone interact. energy: 0.360 local terms energy: -71.851945 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -225.924377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.924377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.924377 (E_RNA) where: Base-Base interactions energy: -149.306 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.002 local terms energy: -76.616029 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -69.451732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.451732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.451732 (E_RNA) where: Base-Base interactions energy: -22.467 where: short stacking energy: -19.027 Base-Backbone interact. energy: -0.208 local terms energy: -46.777088 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -4.322 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -268.918256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.918256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.918256 (E_RNA) where: Base-Base interactions energy: -184.442 where: short stacking energy: -78.676 Base-Backbone interact. energy: 0.043 local terms energy: -84.519244 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -268.187949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.187949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.187949 (E_RNA) where: Base-Base interactions energy: -181.826 where: short stacking energy: -73.541 Base-Backbone interact. energy: -0.033 local terms energy: -86.329414 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -21.447 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: 335 Temperature: 1.000000 Total energy: -269.077404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.077404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.077404 (E_RNA) where: Base-Base interactions energy: -184.201 where: short stacking energy: -74.054 Base-Backbone interact. energy: -0.166 local terms energy: -84.710138 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -24.290 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -256.439725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.439725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.439725 (E_RNA) where: Base-Base interactions energy: -184.161 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.000 local terms energy: -72.278140 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -261.337432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.337432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.337432 (E_RNA) where: Base-Base interactions energy: -191.440 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.003 local terms energy: -69.894703 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -253.364126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.364126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.364126 (E_RNA) where: Base-Base interactions energy: -179.332 where: short stacking energy: -68.994 Base-Backbone interact. energy: 0.385 local terms energy: -74.418081 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -232.207109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.207109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.207109 (E_RNA) where: Base-Base interactions energy: -161.625 where: short stacking energy: -68.370 Base-Backbone interact. energy: -0.024 local terms energy: -70.557219 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -221.820285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.820285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.820285 (E_RNA) where: Base-Base interactions energy: -154.476 where: short stacking energy: -62.702 Base-Backbone interact. energy: -0.125 local terms energy: -67.219057 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -212.313811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.313811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.313811 (E_RNA) where: Base-Base interactions energy: -145.295 where: short stacking energy: -57.261 Base-Backbone interact. energy: -0.078 local terms energy: -66.940372 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -12.609 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -78.996911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.996911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.996911 (E_RNA) where: Base-Base interactions energy: -29.341 where: short stacking energy: -25.692 Base-Backbone interact. energy: -0.114 local terms energy: -49.541988 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -264.366830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.366830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.366830 (E_RNA) where: Base-Base interactions energy: -182.645 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.005 local terms energy: -81.716923 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -267.931571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.931571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.931571 (E_RNA) where: Base-Base interactions energy: -181.719 where: short stacking energy: -70.065 Base-Backbone interact. energy: -0.012 local terms energy: -86.200346 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -23.477 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -260.339945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.339945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.339945 (E_RNA) where: Base-Base interactions energy: -178.641 where: short stacking energy: -71.729 Base-Backbone interact. energy: -0.715 local terms energy: -80.983889 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -265.560589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.560589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.560589 (E_RNA) where: Base-Base interactions energy: -186.428 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.374 local terms energy: -78.758533 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -257.421419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.421419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.421419 (E_RNA) where: Base-Base interactions energy: -177.815 where: short stacking energy: -68.997 Base-Backbone interact. energy: -0.000 local terms energy: -79.606376 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -245.170818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.170818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.170818 (E_RNA) where: Base-Base interactions energy: -166.778 where: short stacking energy: -66.451 Base-Backbone interact. energy: -0.001 local terms energy: -78.392131 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -246.912125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.912125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.912125 (E_RNA) where: Base-Base interactions energy: -180.876 where: short stacking energy: -73.302 Base-Backbone interact. energy: -0.020 local terms energy: -66.015924 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -226.007102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.007102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.007102 (E_RNA) where: Base-Base interactions energy: -157.681 where: short stacking energy: -64.259 Base-Backbone interact. energy: -0.096 local terms energy: -68.230297 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -10.915 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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -224.926561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.926561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.926561 (E_RNA) where: Base-Base interactions energy: -160.022 where: short stacking energy: -70.614 Base-Backbone interact. energy: -0.102 local terms energy: -64.803021 where: bonds (distance) C4'-P energy: -5.303 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -76.750589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.750589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.750589 (E_RNA) where: Base-Base interactions energy: -23.138 where: short stacking energy: -21.378 Base-Backbone interact. energy: -0.086 local terms energy: -53.526500 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -268.595514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.595514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.595514 (E_RNA) where: Base-Base interactions energy: -186.153 where: short stacking energy: -77.537 Base-Backbone interact. energy: 1.373 local terms energy: -83.816193 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -267.200848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.200848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.200848 (E_RNA) where: Base-Base interactions energy: -183.976 where: short stacking energy: -75.031 Base-Backbone interact. energy: -0.279 local terms energy: -82.945517 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -22.516 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -263.263696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.263696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.263696 (E_RNA) where: Base-Base interactions energy: -183.788 where: short stacking energy: -76.097 Base-Backbone interact. energy: -0.022 local terms energy: -79.453066 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -22.909 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: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -262.392812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.392812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.392812 (E_RNA) where: Base-Base interactions energy: -186.495 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.062 local terms energy: -75.835273 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -21.295 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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -252.969783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.969783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.969783 (E_RNA) where: Base-Base interactions energy: -166.682 where: short stacking energy: -68.167 Base-Backbone interact. energy: -1.300 local terms energy: -84.988681 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -248.361663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.361663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.361663 (E_RNA) where: Base-Base interactions energy: -176.180 where: short stacking energy: -64.024 Base-Backbone interact. energy: -0.034 local terms energy: -72.148517 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -238.507686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.507686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.507686 (E_RNA) where: Base-Base interactions energy: -162.715 where: short stacking energy: -65.131 Base-Backbone interact. energy: -0.007 local terms energy: -75.785581 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -18.403 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -230.817266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.817266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.817266 (E_RNA) where: Base-Base interactions energy: -156.480 where: short stacking energy: -63.219 Base-Backbone interact. energy: -0.002 local terms energy: -74.335606 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -226.545002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.545002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.545002 (E_RNA) where: Base-Base interactions energy: -156.572 where: short stacking energy: -59.031 Base-Backbone interact. energy: -0.058 local terms energy: -69.915390 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -19.103 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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -86.947799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.947799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.947799 (E_RNA) where: Base-Base interactions energy: -56.472 where: short stacking energy: -31.886 Base-Backbone interact. energy: 0.011 local terms energy: -30.486824 where: bonds (distance) C4'-P energy: -7.546 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -4.576 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -273.081627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.081627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.081627 (E_RNA) where: Base-Base interactions energy: -191.154 where: short stacking energy: -78.830 Base-Backbone interact. energy: -0.002 local terms energy: -81.926342 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -270.561042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.561042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.561042 (E_RNA) where: Base-Base interactions energy: -191.661 where: short stacking energy: -79.827 Base-Backbone interact. energy: 0.117 local terms energy: -79.017459 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -262.831943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.831943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.831943 (E_RNA) where: Base-Base interactions energy: -185.458 where: short stacking energy: -72.055 Base-Backbone interact. energy: -0.156 local terms energy: -77.217813 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -22.599 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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -258.942734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.942734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.942734 (E_RNA) where: Base-Base interactions energy: -181.749 where: short stacking energy: -72.101 Base-Backbone interact. energy: -0.002 local terms energy: -77.192276 where: bonds (distance) C4'-P energy: -10.291 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -254.092903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.092903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.092903 (E_RNA) where: Base-Base interactions energy: -175.142 where: short stacking energy: -68.061 Base-Backbone interact. energy: -0.002 local terms energy: -78.949131 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -255.246901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.246901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.246901 (E_RNA) where: Base-Base interactions energy: -181.874 where: short stacking energy: -67.455 Base-Backbone interact. energy: -0.024 local terms energy: -73.349369 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -240.076113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.076113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.076113 (E_RNA) where: Base-Base interactions energy: -165.135 where: short stacking energy: -58.844 Base-Backbone interact. energy: -0.045 local terms energy: -74.895558 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -240.564480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.564480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.564480 (E_RNA) where: Base-Base interactions energy: -164.024 where: short stacking energy: -59.943 Base-Backbone interact. energy: -0.223 local terms energy: -76.317171 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -229.213939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.213939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.213939 (E_RNA) where: Base-Base interactions energy: -161.451 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.007 local terms energy: -67.755598 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -18.829 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: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -96.478996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.478996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.478996 (E_RNA) where: Base-Base interactions energy: -48.285 where: short stacking energy: -30.300 Base-Backbone interact. energy: 0.040 local terms energy: -48.233702 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -6.601 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -261.115940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.115940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.115940 (E_RNA) where: Base-Base interactions energy: -180.628 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.058 local terms energy: -80.430300 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -21.764 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -259.745266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.745266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.745266 (E_RNA) where: Base-Base interactions energy: -182.569 where: short stacking energy: -73.035 Base-Backbone interact. energy: -0.575 local terms energy: -76.601120 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -23.048 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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -251.673216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.673216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.673216 (E_RNA) where: Base-Base interactions energy: -182.602 where: short stacking energy: -69.613 Base-Backbone interact. energy: 1.008 local terms energy: -70.078286 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -18.945 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: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -258.758344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.758344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.758344 (E_RNA) where: Base-Base interactions energy: -183.029 where: short stacking energy: -75.976 Base-Backbone interact. energy: -0.001 local terms energy: -75.728027 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -247.586250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.586250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.586250 (E_RNA) where: Base-Base interactions energy: -174.999 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.473 local terms energy: -72.113726 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -250.137692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.137692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.137692 (E_RNA) where: Base-Base interactions energy: -175.678 where: short stacking energy: -65.914 Base-Backbone interact. energy: 0.372 local terms energy: -74.831185 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -231.069235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.069235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.069235 (E_RNA) where: Base-Base interactions energy: -157.460 where: short stacking energy: -66.708 Base-Backbone interact. energy: -0.105 local terms energy: -73.503700 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -235.152698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.152698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.152698 (E_RNA) where: Base-Base interactions energy: -167.234 where: short stacking energy: -70.078 Base-Backbone interact. energy: -0.078 local terms energy: -67.840566 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -19.405 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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -200.268062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.268062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.268062 (E_RNA) where: Base-Base interactions energy: -144.045 where: short stacking energy: -57.847 Base-Backbone interact. energy: -0.058 local terms energy: -56.164990 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -80.224050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.224050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.224050 (E_RNA) where: Base-Base interactions energy: -37.599 where: short stacking energy: -26.570 Base-Backbone interact. energy: -0.499 local terms energy: -42.125994 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -1.889 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -270.241350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.241350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.241350 (E_RNA) where: Base-Base interactions energy: -187.594 where: short stacking energy: -76.883 Base-Backbone interact. energy: -0.147 local terms energy: -82.500355 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -264.761675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.761675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.761675 (E_RNA) where: Base-Base interactions energy: -186.313 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.001 local terms energy: -78.447202 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -263.148251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.148251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.148251 (E_RNA) where: Base-Base interactions energy: -176.992 where: short stacking energy: -68.221 Base-Backbone interact. energy: -0.001 local terms energy: -86.155220 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -21.140 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -258.907136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.907136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.907136 (E_RNA) where: Base-Base interactions energy: -176.084 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.514 local terms energy: -82.309876 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -21.073 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -250.590349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.590349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.590349 (E_RNA) where: Base-Base interactions energy: -173.487 where: short stacking energy: -68.960 Base-Backbone interact. energy: -0.002 local terms energy: -77.101189 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -22.036 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -253.204692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.204692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.204692 (E_RNA) where: Base-Base interactions energy: -177.983 where: short stacking energy: -73.645 Base-Backbone interact. energy: 0.416 local terms energy: -75.637622 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -12.852 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: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -238.319358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.319358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.319358 (E_RNA) where: Base-Base interactions energy: -165.267 where: short stacking energy: -60.029 Base-Backbone interact. energy: -0.074 local terms energy: -72.977982 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -17.147 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -220.377963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.377963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377963 (E_RNA) where: Base-Base interactions energy: -150.667 where: short stacking energy: -62.208 Base-Backbone interact. energy: -0.008 local terms energy: -69.703403 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -14.978 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: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -215.417678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.417678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.417678 (E_RNA) where: Base-Base interactions energy: -156.500 where: short stacking energy: -57.435 Base-Backbone interact. energy: -0.167 local terms energy: -58.751001 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -79.306599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.306599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.306599 (E_RNA) where: Base-Base interactions energy: -32.691 where: short stacking energy: -32.633 Base-Backbone interact. energy: -0.061 local terms energy: -46.553849 where: bonds (distance) C4'-P energy: -4.286 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -269.665783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.665783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.665783 (E_RNA) where: Base-Base interactions energy: -187.657 where: short stacking energy: -74.358 Base-Backbone interact. energy: -0.002 local terms energy: -82.007257 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -22.792 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -265.689912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.689912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.689912 (E_RNA) where: Base-Base interactions energy: -177.958 where: short stacking energy: -65.224 Base-Backbone interact. energy: -0.001 local terms energy: -87.730999 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -263.023337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.023337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.023337 (E_RNA) where: Base-Base interactions energy: -185.161 where: short stacking energy: -73.979 Base-Backbone interact. energy: -0.017 local terms energy: -77.845169 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -257.860235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.860235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.860235 (E_RNA) where: Base-Base interactions energy: -184.071 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.101 local terms energy: -73.688361 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -251.455491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.455491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.455491 (E_RNA) where: Base-Base interactions energy: -173.611 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.002 local terms energy: -77.843001 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -246.509322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.509322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.509322 (E_RNA) where: Base-Base interactions energy: -178.831 where: short stacking energy: -69.436 Base-Backbone interact. energy: 3.845 local terms energy: -71.523336 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -229.458781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.458781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.458781 (E_RNA) where: Base-Base interactions energy: -158.964 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.027 local terms energy: -70.467626 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -9.483 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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -231.112949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.112949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.112949 (E_RNA) where: Base-Base interactions energy: -157.495 where: short stacking energy: -57.070 Base-Backbone interact. energy: -0.052 local terms energy: -73.565647 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -221.392250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.392250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.392250 (E_RNA) where: Base-Base interactions energy: -153.126 where: short stacking energy: -57.298 Base-Backbone interact. energy: 1.222 local terms energy: -69.487371 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -97.998850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.998850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.998850 (E_RNA) where: Base-Base interactions energy: -43.085 where: short stacking energy: -36.628 Base-Backbone interact. energy: -0.044 local terms energy: -54.868948 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -265.780786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.780786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.780786 (E_RNA) where: Base-Base interactions energy: -187.297 where: short stacking energy: -70.827 Base-Backbone interact. energy: -0.002 local terms energy: -78.481402 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -16.846 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -267.346223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.346223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.346223 (E_RNA) where: Base-Base interactions energy: -187.831 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.285 local terms energy: -79.230247 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -260.288601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.288601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.288601 (E_RNA) where: Base-Base interactions energy: -178.756 where: short stacking energy: -65.752 Base-Backbone interact. energy: -0.007 local terms energy: -81.525304 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -250.817155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.817155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.817155 (E_RNA) where: Base-Base interactions energy: -173.474 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.001 local terms energy: -77.341897 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -22.044 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: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -256.558017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.558017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.558017 (E_RNA) where: Base-Base interactions energy: -179.740 where: short stacking energy: -75.221 Base-Backbone interact. energy: -0.003 local terms energy: -76.814568 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -21.620 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: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -240.441172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.441172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.441172 (E_RNA) where: Base-Base interactions energy: -167.894 where: short stacking energy: -60.687 Base-Backbone interact. energy: 0.329 local terms energy: -72.876282 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -233.284772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.284772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.284772 (E_RNA) where: Base-Base interactions energy: -165.649 where: short stacking energy: -64.172 Base-Backbone interact. energy: 0.528 local terms energy: -68.164028 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -21.121 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: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -224.661656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.661656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.661656 (E_RNA) where: Base-Base interactions energy: -151.673 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.308 local terms energy: -72.680049 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -219.207506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.207506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.207506 (E_RNA) where: Base-Base interactions energy: -152.815 where: short stacking energy: -56.316 Base-Backbone interact. energy: -0.596 local terms energy: -65.796957 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -104.393978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.393978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.393978 (E_RNA) where: Base-Base interactions energy: -54.396 where: short stacking energy: -35.948 Base-Backbone interact. energy: -0.136 local terms energy: -49.861860 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -9.380 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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -267.886835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.886835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.886835 (E_RNA) where: Base-Base interactions energy: -186.377 where: short stacking energy: -72.950 Base-Backbone interact. energy: -0.000 local terms energy: -81.509656 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -268.071746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.071746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.071746 (E_RNA) where: Base-Base interactions energy: -184.051 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.030 local terms energy: -83.990704 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -263.740087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.740087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.740087 (E_RNA) where: Base-Base interactions energy: -183.217 where: short stacking energy: -72.912 Base-Backbone interact. energy: -0.001 local terms energy: -80.522767 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -22.508 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: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -260.385437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.385437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.385437 (E_RNA) where: Base-Base interactions energy: -180.118 where: short stacking energy: -72.643 Base-Backbone interact. energy: -0.006 local terms energy: -80.260576 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -259.929873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.929873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.929873 (E_RNA) where: Base-Base interactions energy: -182.401 where: short stacking energy: -74.302 Base-Backbone interact. energy: -0.288 local terms energy: -77.240860 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -22.447 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -240.186480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.186480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.186480 (E_RNA) where: Base-Base interactions energy: -169.793 where: short stacking energy: -64.457 Base-Backbone interact. energy: -0.001 local terms energy: -70.392186 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -251.976528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.976528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.976528 (E_RNA) where: Base-Base interactions energy: -173.164 where: short stacking energy: -71.505 Base-Backbone interact. energy: -0.085 local terms energy: -78.726947 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -237.419334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.419334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.419334 (E_RNA) where: Base-Base interactions energy: -165.810 where: short stacking energy: -63.463 Base-Backbone interact. energy: -0.016 local terms energy: -71.593263 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -224.616015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.616015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.616015 (E_RNA) where: Base-Base interactions energy: -151.508 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.020 local terms energy: -73.087483 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -85.869376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.869376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.869376 (E_RNA) where: Base-Base interactions energy: -32.704 where: short stacking energy: -25.982 Base-Backbone interact. energy: -0.055 local terms energy: -53.109970 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -266.883397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.883397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.883397 (E_RNA) where: Base-Base interactions energy: -188.867 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.100 local terms energy: -77.915895 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -264.306613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.306613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.306613 (E_RNA) where: Base-Base interactions energy: -181.121 where: short stacking energy: -68.485 Base-Backbone interact. energy: -0.318 local terms energy: -82.867274 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -20.488 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -257.311189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.311189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.311189 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.066 local terms energy: -82.070765 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -263.607424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.607424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.607424 (E_RNA) where: Base-Base interactions energy: -185.152 where: short stacking energy: -74.873 Base-Backbone interact. energy: -0.102 local terms energy: -78.353578 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -240.107564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.107564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.107564 (E_RNA) where: Base-Base interactions energy: -172.230 where: short stacking energy: -62.388 Base-Backbone interact. energy: -0.006 local terms energy: -67.871502 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -248.520955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.520955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.520955 (E_RNA) where: Base-Base interactions energy: -172.503 where: short stacking energy: -67.506 Base-Backbone interact. energy: -0.014 local terms energy: -76.004087 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -250.162226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.162226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.162226 (E_RNA) where: Base-Base interactions energy: -178.961 where: short stacking energy: -68.352 Base-Backbone interact. energy: -0.058 local terms energy: -71.143339 where: bonds (distance) C4'-P energy: -6.257 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -10.864 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -221.322172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.322172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.322172 (E_RNA) where: Base-Base interactions energy: -147.417 where: short stacking energy: -58.326 Base-Backbone interact. energy: -0.006 local terms energy: -73.899514 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -214.751022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.751022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.751022 (E_RNA) where: Base-Base interactions energy: -143.427 where: short stacking energy: -57.252 Base-Backbone interact. energy: -0.015 local terms energy: -71.309183 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -14.228 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -81.483991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.483991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.483991 (E_RNA) where: Base-Base interactions energy: -30.744 where: short stacking energy: -29.239 Base-Backbone interact. energy: 1.008 local terms energy: -51.748619 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -268.718533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.718533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.718533 (E_RNA) where: Base-Base interactions energy: -183.700 where: short stacking energy: -71.234 Base-Backbone interact. energy: -0.001 local terms energy: -85.016841 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -12.457 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: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -265.266687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.266687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.266687 (E_RNA) where: Base-Base interactions energy: -183.733 where: short stacking energy: -72.475 Base-Backbone interact. energy: 0.311 local terms energy: -81.844788 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -256.054710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.054710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.054710 (E_RNA) where: Base-Base interactions energy: -179.457 where: short stacking energy: -72.567 Base-Backbone interact. energy: -0.009 local terms energy: -76.588786 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -265.528450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.528450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.528450 (E_RNA) where: Base-Base interactions energy: -181.747 where: short stacking energy: -74.709 Base-Backbone interact. energy: -0.101 local terms energy: -83.680409 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -232.078671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.078671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.078671 (E_RNA) where: Base-Base interactions energy: -164.284 where: short stacking energy: -57.568 Base-Backbone interact. energy: -0.100 local terms energy: -67.694895 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -252.916979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.916979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.916979 (E_RNA) where: Base-Base interactions energy: -181.533 where: short stacking energy: -68.778 Base-Backbone interact. energy: -0.114 local terms energy: -71.269448 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -245.991974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.991974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.991974 (E_RNA) where: Base-Base interactions energy: -171.208 where: short stacking energy: -62.556 Base-Backbone interact. energy: -0.001 local terms energy: -74.782968 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -244.660378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.660378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.660378 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -66.777 Base-Backbone interact. energy: -0.501 local terms energy: -75.227877 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -226.793673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.793673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.793673 (E_RNA) where: Base-Base interactions energy: -162.076 where: short stacking energy: -59.772 Base-Backbone interact. energy: -0.003 local terms energy: -64.715218 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -77.150066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.150066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.150066 (E_RNA) where: Base-Base interactions energy: -22.919 where: short stacking energy: -21.449 Base-Backbone interact. energy: -0.250 local terms energy: -53.981750 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -270.960291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.960291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.960291 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -73.541 Base-Backbone interact. energy: -0.002 local terms energy: -88.234040 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -268.624782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.624782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.624782 (E_RNA) where: Base-Base interactions energy: -188.379 where: short stacking energy: -78.186 Base-Backbone interact. energy: -0.009 local terms energy: -80.236722 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -261.185792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.185792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.185792 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -70.483 Base-Backbone interact. energy: -0.003 local terms energy: -80.054638 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -23.495 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -261.140815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.140815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.140815 (E_RNA) where: Base-Base interactions energy: -185.902 where: short stacking energy: -74.341 Base-Backbone interact. energy: -0.042 local terms energy: -75.197421 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -23.134 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -242.328274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.328274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.328274 (E_RNA) where: Base-Base interactions energy: -173.442 where: short stacking energy: -64.842 Base-Backbone interact. energy: -0.077 local terms energy: -68.808834 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -9.632 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -246.497772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.497772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.497772 (E_RNA) where: Base-Base interactions energy: -165.038 where: short stacking energy: -72.456 Base-Backbone interact. energy: -0.078 local terms energy: -81.382690 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -232.810865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.810865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.810865 (E_RNA) where: Base-Base interactions energy: -155.921 where: short stacking energy: -60.526 Base-Backbone interact. energy: -0.024 local terms energy: -76.865659 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -244.019218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.019218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.019218 (E_RNA) where: Base-Base interactions energy: -169.532 where: short stacking energy: -62.914 Base-Backbone interact. energy: -0.092 local terms energy: -74.395022 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -232.628170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.628170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.628170 (E_RNA) where: Base-Base interactions energy: -165.067 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.321 local terms energy: -67.240855 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -83.243878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.243878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.243878 (E_RNA) where: Base-Base interactions energy: -32.947 where: short stacking energy: -22.302 Base-Backbone interact. energy: -0.292 local terms energy: -50.005265 where: bonds (distance) C4'-P energy: -7.040 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -10.382 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -4.153 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -274.240516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.240516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.240516 (E_RNA) where: Base-Base interactions energy: -188.396 where: short stacking energy: -75.241 Base-Backbone interact. energy: -0.282 local terms energy: -85.562491 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -265.810452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.810452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.810452 (E_RNA) where: Base-Base interactions energy: -183.856 where: short stacking energy: -72.024 Base-Backbone interact. energy: -0.012 local terms energy: -81.942411 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -264.431179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.431179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.431179 (E_RNA) where: Base-Base interactions energy: -182.897 where: short stacking energy: -72.325 Base-Backbone interact. energy: -0.039 local terms energy: -81.495169 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -23.743 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -269.598117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.598117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.598117 (E_RNA) where: Base-Base interactions energy: -187.390 where: short stacking energy: -75.981 Base-Backbone interact. energy: -0.005 local terms energy: -82.203082 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -247.293027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.293027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.293027 (E_RNA) where: Base-Base interactions energy: -172.847 where: short stacking energy: -71.330 Base-Backbone interact. energy: -0.016 local terms energy: -74.429953 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -244.019846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.019846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.019846 (E_RNA) where: Base-Base interactions energy: -173.215 where: short stacking energy: -59.387 Base-Backbone interact. energy: 0.750 local terms energy: -71.554249 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -13.448 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -238.060688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.060688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.060688 (E_RNA) where: Base-Base interactions energy: -165.407 where: short stacking energy: -61.016 Base-Backbone interact. energy: -0.015 local terms energy: -72.638737 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -239.138650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.138650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.138650 (E_RNA) where: Base-Base interactions energy: -164.755 where: short stacking energy: -70.975 Base-Backbone interact. energy: -0.002 local terms energy: -74.381330 where: bonds (distance) C4'-P energy: -9.230 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -20.651 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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -223.234625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.234625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.234625 (E_RNA) where: Base-Base interactions energy: -148.373 where: short stacking energy: -58.430 Base-Backbone interact. energy: 0.234 local terms energy: -75.095424 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -74.872458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.872458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.872458 (E_RNA) where: Base-Base interactions energy: -24.449 where: short stacking energy: -23.201 Base-Backbone interact. energy: -0.449 local terms energy: -49.973737 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -7.940 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -265.073926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.073926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.073926 (E_RNA) where: Base-Base interactions energy: -185.658 where: short stacking energy: -76.521 Base-Backbone interact. energy: -0.667 local terms energy: -78.748765 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -267.707894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.707894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.707894 (E_RNA) where: Base-Base interactions energy: -187.776 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.697 local terms energy: -79.234989 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -262.591404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.591404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.591404 (E_RNA) where: Base-Base interactions energy: -189.765 where: short stacking energy: -73.132 Base-Backbone interact. energy: -0.001 local terms energy: -72.825398 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -258.082440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.082440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.082440 (E_RNA) where: Base-Base interactions energy: -181.101 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.105 local terms energy: -76.876707 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -258.443065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.443065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.443065 (E_RNA) where: Base-Base interactions energy: -179.527 where: short stacking energy: -68.083 Base-Backbone interact. energy: -0.001 local terms energy: -78.914966 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -11.651 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -227.674945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.674945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.674945 (E_RNA) where: Base-Base interactions energy: -153.811 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.185 local terms energy: -73.678818 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -232.901766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.901766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.901766 (E_RNA) where: Base-Base interactions energy: -160.732 where: short stacking energy: -65.852 Base-Backbone interact. energy: -0.081 local terms energy: -72.089002 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -217.199839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.199839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.199839 (E_RNA) where: Base-Base interactions energy: -148.081 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.137 local terms energy: -68.982274 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -220.687973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.687973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.687973 (E_RNA) where: Base-Base interactions energy: -151.585 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.101 local terms energy: -69.001565 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -14.316 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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -80.810254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.810254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.810254 (E_RNA) where: Base-Base interactions energy: -25.555 where: short stacking energy: -19.688 Base-Backbone interact. energy: -0.084 local terms energy: -55.171308 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -269.117279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.117279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.117279 (E_RNA) where: Base-Base interactions energy: -183.580 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.006 local terms energy: -85.530879 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -270.806451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.806451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.806451 (E_RNA) where: Base-Base interactions energy: -194.100 where: short stacking energy: -80.021 Base-Backbone interact. energy: -0.112 local terms energy: -76.594681 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -265.971796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.971796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.971796 (E_RNA) where: Base-Base interactions energy: -180.892 where: short stacking energy: -72.251 Base-Backbone interact. energy: -0.869 local terms energy: -84.211046 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -258.046608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.046608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.046608 (E_RNA) where: Base-Base interactions energy: -184.513 where: short stacking energy: -68.994 Base-Backbone interact. energy: -0.006 local terms energy: -73.528235 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -239.606672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.606672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.606672 (E_RNA) where: Base-Base interactions energy: -170.730 where: short stacking energy: -69.074 Base-Backbone interact. energy: -0.077 local terms energy: -68.799526 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -248.334127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.334127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.334127 (E_RNA) where: Base-Base interactions energy: -179.852 where: short stacking energy: -65.949 Base-Backbone interact. energy: -0.006 local terms energy: -68.476249 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -8.042 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -244.862755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.862755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.862755 (E_RNA) where: Base-Base interactions energy: -177.157 where: short stacking energy: -71.367 Base-Backbone interact. energy: -0.001 local terms energy: -67.704630 where: bonds (distance) C4'-P energy: -5.448 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -21.754 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: 349 Temperature: 1.250000 Total energy: -215.014874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.014874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.014874 (E_RNA) where: Base-Base interactions energy: -147.457 where: short stacking energy: -67.831 Base-Backbone interact. energy: -0.507 local terms energy: -67.051123 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -217.685812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.685812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.685812 (E_RNA) where: Base-Base interactions energy: -146.151 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.314 local terms energy: -71.220916 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -84.636417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.636417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.636417 (E_RNA) where: Base-Base interactions energy: -27.066 where: short stacking energy: -25.914 Base-Backbone interact. energy: -0.820 local terms energy: -56.751226 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -270.000746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.000746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.000746 (E_RNA) where: Base-Base interactions energy: -185.762 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.033 local terms energy: -84.206280 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -269.838308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.838308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.838308 (E_RNA) where: Base-Base interactions energy: -186.677 where: short stacking energy: -74.405 Base-Backbone interact. energy: 0.271 local terms energy: -83.431597 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -261.833306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.833306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.833306 (E_RNA) where: Base-Base interactions energy: -182.817 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.002 local terms energy: -79.014461 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -24.036 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: 350 Temperature: 1.050000 Total energy: -253.356674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.356674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.356674 (E_RNA) where: Base-Base interactions energy: -178.506 where: short stacking energy: -71.192 Base-Backbone interact. energy: 0.276 local terms energy: -75.126347 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -259.777898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.777898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.777898 (E_RNA) where: Base-Base interactions energy: -183.606 where: short stacking energy: -71.099 Base-Backbone interact. energy: -0.318 local terms energy: -75.853724 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -245.856629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.856629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.856629 (E_RNA) where: Base-Base interactions energy: -173.073 where: short stacking energy: -67.655 Base-Backbone interact. energy: -1.003 local terms energy: -71.780436 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -241.347865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.347865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.347865 (E_RNA) where: Base-Base interactions energy: -158.681 where: short stacking energy: -64.688 Base-Backbone interact. energy: -0.007 local terms energy: -82.659873 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -8.353 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -212.464320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.464320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.464320 (E_RNA) where: Base-Base interactions energy: -139.725 where: short stacking energy: -58.021 Base-Backbone interact. energy: -0.013 local terms energy: -72.726254 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -231.260533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.260533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.260533 (E_RNA) where: Base-Base interactions energy: -154.228 where: short stacking energy: -59.357 Base-Backbone interact. energy: -0.190 local terms energy: -76.842047 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -74.044906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.044906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.044906 (E_RNA) where: Base-Base interactions energy: -23.468 where: short stacking energy: -23.468 Base-Backbone interact. energy: -0.020 local terms energy: -50.557562 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -267.100638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.100638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.100638 (E_RNA) where: Base-Base interactions energy: -184.563 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.004 local terms energy: -82.532863 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -263.270451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.270451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.270451 (E_RNA) where: Base-Base interactions energy: -181.433 where: short stacking energy: -79.085 Base-Backbone interact. energy: -0.029 local terms energy: -81.808461 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -262.445096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.445096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.445096 (E_RNA) where: Base-Base interactions energy: -184.573 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.012 local terms energy: -77.859399 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -22.066 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -258.478690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.478690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.478690 (E_RNA) where: Base-Base interactions energy: -180.559 where: short stacking energy: -72.511 Base-Backbone interact. energy: -0.076 local terms energy: -77.843670 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -20.909 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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -251.486073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.486073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.486073 (E_RNA) where: Base-Base interactions energy: -176.642 where: short stacking energy: -71.697 Base-Backbone interact. energy: -0.006 local terms energy: -74.838584 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -252.073432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.073432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.073432 (E_RNA) where: Base-Base interactions energy: -174.334 where: short stacking energy: -66.351 Base-Backbone interact. energy: -0.086 local terms energy: -77.653522 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -24.310 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -234.639068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.639068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.639068 (E_RNA) where: Base-Base interactions energy: -160.938 where: short stacking energy: -69.578 Base-Backbone interact. energy: -0.010 local terms energy: -73.691534 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -229.120670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.120670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.120670 (E_RNA) where: Base-Base interactions energy: -155.667 where: short stacking energy: -64.807 Base-Backbone interact. energy: 0.442 local terms energy: -73.896020 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -219.476915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.476915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.476915 (E_RNA) where: Base-Base interactions energy: -151.856 where: short stacking energy: -63.144 Base-Backbone interact. energy: -0.048 local terms energy: -67.572820 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -84.773296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.773296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.773296 (E_RNA) where: Base-Base interactions energy: -29.550 where: short stacking energy: -23.138 Base-Backbone interact. energy: -0.088 local terms energy: -55.135601 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -3.478 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -272.729688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.729688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.729688 (E_RNA) where: Base-Base interactions energy: -193.643 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.030 local terms energy: -79.056564 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -20.922 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: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -270.471850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.471850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.471850 (E_RNA) where: Base-Base interactions energy: -190.582 where: short stacking energy: -71.214 Base-Backbone interact. energy: -0.004 local terms energy: -79.885700 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -264.488566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.488566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.488566 (E_RNA) where: Base-Base interactions energy: -185.254 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.102 local terms energy: -79.133135 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -253.039988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.039988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.039988 (E_RNA) where: Base-Base interactions energy: -182.537 where: short stacking energy: -75.126 Base-Backbone interact. energy: -0.080 local terms energy: -70.423358 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -250.043623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.043623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.043623 (E_RNA) where: Base-Base interactions energy: -170.943 where: short stacking energy: -67.636 Base-Backbone interact. energy: -0.016 local terms energy: -79.084695 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -246.081117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.081117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.081117 (E_RNA) where: Base-Base interactions energy: -166.407 where: short stacking energy: -58.751 Base-Backbone interact. energy: -0.010 local terms energy: -79.664200 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -245.948847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.948847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.948847 (E_RNA) where: Base-Base interactions energy: -171.916 where: short stacking energy: -62.120 Base-Backbone interact. energy: 0.453 local terms energy: -74.486056 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -214.554291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.554291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.554291 (E_RNA) where: Base-Base interactions energy: -145.995 where: short stacking energy: -56.228 Base-Backbone interact. energy: 0.444 local terms energy: -69.003435 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -199.150748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.150748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.150748 (E_RNA) where: Base-Base interactions energy: -133.297 where: short stacking energy: -51.638 Base-Backbone interact. energy: -0.186 local terms energy: -65.668257 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -91.236842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.236842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.236842 (E_RNA) where: Base-Base interactions energy: -37.090 where: short stacking energy: -26.995 Base-Backbone interact. energy: -0.051 local terms energy: -54.095241 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -10.031 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -266.243039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.243039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.243039 (E_RNA) where: Base-Base interactions energy: -187.604 where: short stacking energy: -73.468 Base-Backbone interact. energy: -0.581 local terms energy: -78.058047 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -10.758 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -258.240990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.240990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.240990 (E_RNA) where: Base-Base interactions energy: -177.704 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.313 local terms energy: -80.224086 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -20.983 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -266.010351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.010351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.010351 (E_RNA) where: Base-Base interactions energy: -183.610 where: short stacking energy: -75.806 Base-Backbone interact. energy: -0.101 local terms energy: -82.299100 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -9.911 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: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -256.704811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.704811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.704811 (E_RNA) where: Base-Base interactions energy: -180.458 where: short stacking energy: -67.449 Base-Backbone interact. energy: -0.396 local terms energy: -75.850704 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -259.614250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.614250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.614250 (E_RNA) where: Base-Base interactions energy: -184.269 where: short stacking energy: -69.782 Base-Backbone interact. energy: 1.459 local terms energy: -76.804382 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -235.114011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.114011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.114011 (E_RNA) where: Base-Base interactions energy: -167.379 where: short stacking energy: -73.104 Base-Backbone interact. energy: -0.425 local terms energy: -67.310762 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -250.175665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.175665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.175665 (E_RNA) where: Base-Base interactions energy: -176.874 where: short stacking energy: -68.563 Base-Backbone interact. energy: -0.009 local terms energy: -73.292076 where: bonds (distance) C4'-P energy: -8.930 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -22.983 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: 353 Temperature: 1.250000 Total energy: -227.256068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.256068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.256068 (E_RNA) where: Base-Base interactions energy: -161.666 where: short stacking energy: -68.000 Base-Backbone interact. energy: -0.105 local terms energy: -65.484967 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -223.750768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.750768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.750768 (E_RNA) where: Base-Base interactions energy: -158.743 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.405 local terms energy: -64.602603 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -13.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -76.287225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.287225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.287225 (E_RNA) where: Base-Base interactions energy: -28.591 where: short stacking energy: -28.591 Base-Backbone interact. energy: 0.139 local terms energy: -47.835164 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -266.157398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.157398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.157398 (E_RNA) where: Base-Base interactions energy: -184.012 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.454 local terms energy: -81.691859 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -263.983516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.983516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.983516 (E_RNA) where: Base-Base interactions energy: -181.639 where: short stacking energy: -75.756 Base-Backbone interact. energy: -0.003 local terms energy: -82.341926 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -258.143890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.143890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.143890 (E_RNA) where: Base-Base interactions energy: -179.826 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.443 local terms energy: -77.874450 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -20.043 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: 354 Temperature: 1.050000 Total energy: -262.526372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.526372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.526372 (E_RNA) where: Base-Base interactions energy: -180.622 where: short stacking energy: -74.496 Base-Backbone interact. energy: 1.120 local terms energy: -83.025091 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -23.306 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: 354 Temperature: 1.100000 Total energy: -237.530721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.530721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.530721 (E_RNA) where: Base-Base interactions energy: -167.475 where: short stacking energy: -64.695 Base-Backbone interact. energy: -0.003 local terms energy: -70.052239 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -255.682936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.682936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.682936 (E_RNA) where: Base-Base interactions energy: -175.121 where: short stacking energy: -66.426 Base-Backbone interact. energy: -0.003 local terms energy: -80.558779 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -19.340 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -226.463320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.463320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.463320 (E_RNA) where: Base-Base interactions energy: -158.347 where: short stacking energy: -62.215 Base-Backbone interact. energy: -0.001 local terms energy: -68.115796 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -225.550751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.550751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.550751 (E_RNA) where: Base-Base interactions energy: -158.323 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.081 local terms energy: -67.147065 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -10.305 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -214.976306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.976306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.976306 (E_RNA) where: Base-Base interactions energy: -151.237 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.554 local terms energy: -63.185228 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -84.942294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.942294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.942294 (E_RNA) where: Base-Base interactions energy: -28.453 where: short stacking energy: -20.398 Base-Backbone interact. energy: -0.038 local terms energy: -56.451313 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -261.615362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.615362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.615362 (E_RNA) where: Base-Base interactions energy: -188.397 where: short stacking energy: -71.172 Base-Backbone interact. energy: -0.071 local terms energy: -73.147229 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -264.513263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.513263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.513263 (E_RNA) where: Base-Base interactions energy: -182.059 where: short stacking energy: -78.321 Base-Backbone interact. energy: -0.018 local terms energy: -82.435880 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -263.431543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.431543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.431543 (E_RNA) where: Base-Base interactions energy: -181.309 where: short stacking energy: -70.278 Base-Backbone interact. energy: -0.049 local terms energy: -82.072968 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -13.080 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: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -252.879125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.879125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.879125 (E_RNA) where: Base-Base interactions energy: -172.187 where: short stacking energy: -70.348 Base-Backbone interact. energy: 0.263 local terms energy: -80.955131 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -24.172 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -238.235525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.235525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.235525 (E_RNA) where: Base-Base interactions energy: -161.489 where: short stacking energy: -62.585 Base-Backbone interact. energy: -0.184 local terms energy: -76.562534 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -254.547358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.547358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.547358 (E_RNA) where: Base-Base interactions energy: -176.348 where: short stacking energy: -67.893 Base-Backbone interact. energy: -0.011 local terms energy: -78.188873 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -224.769591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.769591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.769591 (E_RNA) where: Base-Base interactions energy: -161.232 where: short stacking energy: -65.304 Base-Backbone interact. energy: 0.172 local terms energy: -63.709570 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -9.734 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -227.643301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.643301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.643301 (E_RNA) where: Base-Base interactions energy: -166.166 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.027 local terms energy: -61.450282 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -218.206062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.206062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.206062 (E_RNA) where: Base-Base interactions energy: -151.572 where: short stacking energy: -65.221 Base-Backbone interact. energy: -0.007 local terms energy: -66.626805 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -81.597446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.597446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.597446 (E_RNA) where: Base-Base interactions energy: -36.925 where: short stacking energy: -31.631 Base-Backbone interact. energy: -0.119 local terms energy: -44.552836 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -3.239 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: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -275.861169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.861169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.861169 (E_RNA) where: Base-Base interactions energy: -190.562 where: short stacking energy: -73.378 Base-Backbone interact. energy: -0.042 local terms energy: -85.257948 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -264.833197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.833197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.833197 (E_RNA) where: Base-Base interactions energy: -178.428 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.044 local terms energy: -86.361288 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -261.733453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.733453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.733453 (E_RNA) where: Base-Base interactions energy: -182.624 where: short stacking energy: -69.131 Base-Backbone interact. energy: -0.045 local terms energy: -79.064738 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -265.457833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.457833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.457833 (E_RNA) where: Base-Base interactions energy: -185.852 where: short stacking energy: -72.305 Base-Backbone interact. energy: -0.002 local terms energy: -79.603661 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -260.397122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.397122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.397122 (E_RNA) where: Base-Base interactions energy: -180.719 where: short stacking energy: -72.613 Base-Backbone interact. energy: -0.003 local terms energy: -79.674799 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -249.597600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.597600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.597600 (E_RNA) where: Base-Base interactions energy: -177.618 where: short stacking energy: -66.781 Base-Backbone interact. energy: -0.003 local terms energy: -71.976665 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -7.896 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -240.515348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.515348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.515348 (E_RNA) where: Base-Base interactions energy: -164.353 where: short stacking energy: -63.052 Base-Backbone interact. energy: 0.623 local terms energy: -76.785489 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -236.809954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.809954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.809954 (E_RNA) where: Base-Base interactions energy: -164.297 where: short stacking energy: -64.990 Base-Backbone interact. energy: -0.001 local terms energy: -72.511432 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -20.810 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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -214.096651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.096651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.096651 (E_RNA) where: Base-Base interactions energy: -152.178 where: short stacking energy: -57.825 Base-Backbone interact. energy: -0.169 local terms energy: -61.748981 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -79.032041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.032041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.032041 (E_RNA) where: Base-Base interactions energy: -28.669 where: short stacking energy: -25.781 Base-Backbone interact. energy: -0.081 local terms energy: -50.281497 where: bonds (distance) C4'-P energy: -8.546 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -267.956714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.956714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.956714 (E_RNA) where: Base-Base interactions energy: -185.070 where: short stacking energy: -75.606 Base-Backbone interact. energy: -0.078 local terms energy: -82.808744 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -264.495004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.495004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.495004 (E_RNA) where: Base-Base interactions energy: -181.844 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.721 local terms energy: -81.930110 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -21.322 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -267.667412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.667412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.667412 (E_RNA) where: Base-Base interactions energy: -180.980 where: short stacking energy: -70.290 Base-Backbone interact. energy: -0.213 local terms energy: -86.474175 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -24.071 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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -257.174284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.174284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.174284 (E_RNA) where: Base-Base interactions energy: -181.098 where: short stacking energy: -68.426 Base-Backbone interact. energy: -0.521 local terms energy: -75.555099 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -248.411596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.411596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.411596 (E_RNA) where: Base-Base interactions energy: -177.678 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.006 local terms energy: -70.727210 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -9.723 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -247.389905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.389905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.389905 (E_RNA) where: Base-Base interactions energy: -174.234 where: short stacking energy: -67.521 Base-Backbone interact. energy: -0.041 local terms energy: -73.115094 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.584 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -238.702595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.702595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.702595 (E_RNA) where: Base-Base interactions energy: -169.860 where: short stacking energy: -64.010 Base-Backbone interact. energy: -0.045 local terms energy: -68.797345 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -212.276513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.276513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.276513 (E_RNA) where: Base-Base interactions energy: -154.651 where: short stacking energy: -58.112 Base-Backbone interact. energy: -0.149 local terms energy: -57.476744 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -10.177 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -212.634591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.634591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.634591 (E_RNA) where: Base-Base interactions energy: -152.649 where: short stacking energy: -55.841 Base-Backbone interact. energy: -0.113 local terms energy: -59.872374 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -84.731891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.731891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.731891 (E_RNA) where: Base-Base interactions energy: -34.616 where: short stacking energy: -27.427 Base-Backbone interact. energy: -0.038 local terms energy: -50.077512 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -271.596252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.596252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.596252 (E_RNA) where: Base-Base interactions energy: -189.664 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.001 local terms energy: -81.931725 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -21.918 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: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -266.509249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.509249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.509249 (E_RNA) where: Base-Base interactions energy: -192.251 where: short stacking energy: -76.261 Base-Backbone interact. energy: -0.030 local terms energy: -74.228815 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -266.672348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.672348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.672348 (E_RNA) where: Base-Base interactions energy: -181.068 where: short stacking energy: -75.120 Base-Backbone interact. energy: -0.023 local terms energy: -85.581300 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -13.847 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -257.015955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.015955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.015955 (E_RNA) where: Base-Base interactions energy: -177.349 where: short stacking energy: -70.688 Base-Backbone interact. energy: -0.004 local terms energy: -79.663143 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -257.268461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.268461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.268461 (E_RNA) where: Base-Base interactions energy: -177.530 where: short stacking energy: -64.151 Base-Backbone interact. energy: -0.071 local terms energy: -79.667009 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -260.526700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.526700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.526700 (E_RNA) where: Base-Base interactions energy: -178.216 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.004 local terms energy: -82.306886 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -20.340 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -246.615362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.615362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.615362 (E_RNA) where: Base-Base interactions energy: -174.076 where: short stacking energy: -60.185 Base-Backbone interact. energy: 0.343 local terms energy: -72.881877 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -18.085 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -209.008883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.008883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.008883 (E_RNA) where: Base-Base interactions energy: -146.923 where: short stacking energy: -56.007 Base-Backbone interact. energy: -0.273 local terms energy: -61.813417 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -9.963 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -226.628778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.628778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.628778 (E_RNA) where: Base-Base interactions energy: -164.338 where: short stacking energy: -66.127 Base-Backbone interact. energy: -0.578 local terms energy: -61.713710 where: bonds (distance) C4'-P energy: -8.421 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -78.774271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.774271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.774271 (E_RNA) where: Base-Base interactions energy: -24.968 where: short stacking energy: -24.307 Base-Backbone interact. energy: -0.041 local terms energy: -53.765029 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -11.637 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -272.219600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.219600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.219600 (E_RNA) where: Base-Base interactions energy: -187.741 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.640 local terms energy: -83.837824 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -267.551095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.551095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.551095 (E_RNA) where: Base-Base interactions energy: -183.764 where: short stacking energy: -70.050 Base-Backbone interact. energy: -0.088 local terms energy: -83.698985 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -12.910 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: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -258.871579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.871579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.871579 (E_RNA) where: Base-Base interactions energy: -179.717 where: short stacking energy: -71.804 Base-Backbone interact. energy: -0.007 local terms energy: -79.147419 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -19.706 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -258.863283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.863283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.863283 (E_RNA) where: Base-Base interactions energy: -175.058 where: short stacking energy: -70.629 Base-Backbone interact. energy: -0.029 local terms energy: -83.776468 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -21.901 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: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -245.367894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.367894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.367894 (E_RNA) where: Base-Base interactions energy: -166.856 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.020 local terms energy: -78.491704 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -258.664847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.664847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.664847 (E_RNA) where: Base-Base interactions energy: -180.806 where: short stacking energy: -69.176 Base-Backbone interact. energy: -0.108 local terms energy: -77.751038 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -251.662355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.662355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.662355 (E_RNA) where: Base-Base interactions energy: -176.952 where: short stacking energy: -67.442 Base-Backbone interact. energy: -0.103 local terms energy: -74.607864 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -248.636326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.636326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.636326 (E_RNA) where: Base-Base interactions energy: -173.417 where: short stacking energy: -68.116 Base-Backbone interact. energy: -0.010 local terms energy: -75.209533 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -217.073023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.073023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.073023 (E_RNA) where: Base-Base interactions energy: -154.440 where: short stacking energy: -59.975 Base-Backbone interact. energy: -0.317 local terms energy: -62.315644 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -7.257 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -84.253894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.253894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.253894 (E_RNA) where: Base-Base interactions energy: -34.909 where: short stacking energy: -27.391 Base-Backbone interact. energy: -0.097 local terms energy: -49.247098 where: bonds (distance) C4'-P energy: -7.767 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -268.730893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.730893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.730893 (E_RNA) where: Base-Base interactions energy: -187.062 where: short stacking energy: -79.666 Base-Backbone interact. energy: -0.003 local terms energy: -81.664961 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.418 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: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -267.584122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.584122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.584122 (E_RNA) where: Base-Base interactions energy: -186.449 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.172 local terms energy: -80.962768 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -266.019168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.019168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.019168 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -74.946 Base-Backbone interact. energy: -0.056 local terms energy: -85.441058 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -7.904 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: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -250.866510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.866510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.866510 (E_RNA) where: Base-Base interactions energy: -173.045 where: short stacking energy: -69.735 Base-Backbone interact. energy: -0.009 local terms energy: -77.812735 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -18.148 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -252.142021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.142021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.142021 (E_RNA) where: Base-Base interactions energy: -174.241 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.374 local terms energy: -77.527453 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -247.127878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.127878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.127878 (E_RNA) where: Base-Base interactions energy: -174.972 where: short stacking energy: -68.052 Base-Backbone interact. energy: 0.532 local terms energy: -72.687835 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -240.486546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.486546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.486546 (E_RNA) where: Base-Base interactions energy: -165.270 where: short stacking energy: -65.908 Base-Backbone interact. energy: 1.023 local terms energy: -76.239172 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -238.408060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.408060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.408060 (E_RNA) where: Base-Base interactions energy: -170.511 where: short stacking energy: -66.643 Base-Backbone interact. energy: -0.105 local terms energy: -67.792746 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -217.906473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.906473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.906473 (E_RNA) where: Base-Base interactions energy: -152.917 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.046 local terms energy: -64.943417 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -8.726 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -79.774887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.774887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.774887 (E_RNA) where: Base-Base interactions energy: -28.224 where: short stacking energy: -17.537 Base-Backbone interact. energy: -0.754 local terms energy: -50.796381 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -272.248566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.248566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.248566 (E_RNA) where: Base-Base interactions energy: -190.860 where: short stacking energy: -76.589 Base-Backbone interact. energy: -0.008 local terms energy: -81.380934 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -265.997500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.997500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.997500 (E_RNA) where: Base-Base interactions energy: -188.372 where: short stacking energy: -73.914 Base-Backbone interact. energy: -0.003 local terms energy: -77.623078 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -265.930583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.930583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.930583 (E_RNA) where: Base-Base interactions energy: -190.839 where: short stacking energy: -76.727 Base-Backbone interact. energy: -0.079 local terms energy: -75.012146 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -257.246452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.246452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.246452 (E_RNA) where: Base-Base interactions energy: -184.781 where: short stacking energy: -75.221 Base-Backbone interact. energy: -0.007 local terms energy: -72.458650 where: bonds (distance) C4'-P energy: -8.248 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -21.892 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: 361 Temperature: 1.100000 Total energy: -254.529808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.529808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.529808 (E_RNA) where: Base-Base interactions energy: -175.230 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.097 local terms energy: -79.202092 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -9.229 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -249.306363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.306363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.306363 (E_RNA) where: Base-Base interactions energy: -174.972 where: short stacking energy: -70.267 Base-Backbone interact. energy: -0.001 local terms energy: -74.333488 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -228.434380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.434380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.434380 (E_RNA) where: Base-Base interactions energy: -170.777 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.167 local terms energy: -57.490461 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -8.788 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -231.724527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.724527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.724527 (E_RNA) where: Base-Base interactions energy: -161.551 where: short stacking energy: -64.478 Base-Backbone interact. energy: -0.019 local terms energy: -70.154943 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -15.184 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -207.462536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.462536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.462536 (E_RNA) where: Base-Base interactions energy: -150.684 where: short stacking energy: -55.763 Base-Backbone interact. energy: -0.013 local terms energy: -56.766410 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -8.053 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -10.193 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -75.539819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.539819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.539819 (E_RNA) where: Base-Base interactions energy: -32.603 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.140 local terms energy: -42.797737 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -271.958839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.958839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.958839 (E_RNA) where: Base-Base interactions energy: -192.945 where: short stacking energy: -76.033 Base-Backbone interact. energy: -0.026 local terms energy: -78.987877 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -271.159972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.159972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.159972 (E_RNA) where: Base-Base interactions energy: -191.647 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.002 local terms energy: -79.511404 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -263.537286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.537286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.537286 (E_RNA) where: Base-Base interactions energy: -181.440 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.402 local terms energy: -81.694964 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -259.950526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.950526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.950526 (E_RNA) where: Base-Base interactions energy: -182.384 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.050 local terms energy: -77.516470 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -20.797 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -262.289622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.289622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.289622 (E_RNA) where: Base-Base interactions energy: -190.614 where: short stacking energy: -73.375 Base-Backbone interact. energy: -0.048 local terms energy: -71.627969 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -6.924 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -251.663851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.663851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.663851 (E_RNA) where: Base-Base interactions energy: -172.327 where: short stacking energy: -66.681 Base-Backbone interact. energy: 1.034 local terms energy: -80.370968 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -22.880 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: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -242.201888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.201888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.201888 (E_RNA) where: Base-Base interactions energy: -168.206 where: short stacking energy: -61.442 Base-Backbone interact. energy: -0.122 local terms energy: -73.873558 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -20.518 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: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -239.996506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.996506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.996506 (E_RNA) where: Base-Base interactions energy: -169.934 where: short stacking energy: -62.104 Base-Backbone interact. energy: -0.028 local terms energy: -70.035132 where: bonds (distance) C4'-P energy: -9.323 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -217.151257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.151257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.151257 (E_RNA) where: Base-Base interactions energy: -149.868 where: short stacking energy: -58.341 Base-Backbone interact. energy: 0.389 local terms energy: -67.672345 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -75.722625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.722625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.722625 (E_RNA) where: Base-Base interactions energy: -29.246 where: short stacking energy: -28.641 Base-Backbone interact. energy: -0.102 local terms energy: -46.374875 where: bonds (distance) C4'-P energy: -6.136 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -4.410 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: 363 Temperature: 0.900000 Total energy: -269.130657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.130657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.130657 (E_RNA) where: Base-Base interactions energy: -181.870 where: short stacking energy: -73.542 Base-Backbone interact. energy: -0.122 local terms energy: -87.138688 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -23.762 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -265.531703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.531703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.531703 (E_RNA) where: Base-Base interactions energy: -181.673 where: short stacking energy: -72.339 Base-Backbone interact. energy: -0.024 local terms energy: -83.834152 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -263.630863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.630863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.630863 (E_RNA) where: Base-Base interactions energy: -179.653 where: short stacking energy: -71.141 Base-Backbone interact. energy: -0.090 local terms energy: -83.888125 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -259.944628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.944628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.944628 (E_RNA) where: Base-Base interactions energy: -180.893 where: short stacking energy: -68.919 Base-Backbone interact. energy: -0.027 local terms energy: -79.024351 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -252.455860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.455860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.455860 (E_RNA) where: Base-Base interactions energy: -175.209 where: short stacking energy: -64.366 Base-Backbone interact. energy: -0.003 local terms energy: -77.244352 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -251.326044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.326044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.326044 (E_RNA) where: Base-Base interactions energy: -178.425 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.067 local terms energy: -72.834536 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -22.357 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -239.733692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.733692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.733692 (E_RNA) where: Base-Base interactions energy: -164.426 where: short stacking energy: -64.588 Base-Backbone interact. energy: -0.069 local terms energy: -75.238319 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -227.161617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.161617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.161617 (E_RNA) where: Base-Base interactions energy: -152.072 where: short stacking energy: -57.507 Base-Backbone interact. energy: 0.173 local terms energy: -75.262564 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -17.092 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -200.452831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.452831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.452831 (E_RNA) where: Base-Base interactions energy: -138.249 where: short stacking energy: -60.460 Base-Backbone interact. energy: -0.110 local terms energy: -62.093342 where: bonds (distance) C4'-P energy: -10.261 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -76.272880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.272880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.272880 (E_RNA) where: Base-Base interactions energy: -30.578 where: short stacking energy: -30.578 Base-Backbone interact. energy: -0.076 local terms energy: -45.618512 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -7.120 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -265.246279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.246279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.246279 (E_RNA) where: Base-Base interactions energy: -182.601 where: short stacking energy: -75.829 Base-Backbone interact. energy: -0.078 local terms energy: -82.568024 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -8.970 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: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -261.473134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.473134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.473134 (E_RNA) where: Base-Base interactions energy: -183.616 where: short stacking energy: -71.670 Base-Backbone interact. energy: -0.003 local terms energy: -77.854014 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -22.086 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -262.503155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.503155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.503155 (E_RNA) where: Base-Base interactions energy: -186.482 where: short stacking energy: -76.745 Base-Backbone interact. energy: -0.129 local terms energy: -75.891499 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -21.779 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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -258.377039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.377039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.377039 (E_RNA) where: Base-Base interactions energy: -184.794 where: short stacking energy: -70.417 Base-Backbone interact. energy: -0.079 local terms energy: -73.504730 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -252.976906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.976906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.976906 (E_RNA) where: Base-Base interactions energy: -181.450 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.255 local terms energy: -71.272338 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -22.013 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -237.802381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.802381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.802381 (E_RNA) where: Base-Base interactions energy: -171.561 where: short stacking energy: -62.315 Base-Backbone interact. energy: -0.027 local terms energy: -66.213906 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -210.215905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.215905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.215905 (E_RNA) where: Base-Base interactions energy: -150.564 where: short stacking energy: -54.577 Base-Backbone interact. energy: -0.104 local terms energy: -59.548508 where: bonds (distance) C4'-P energy: -8.909 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -12.525 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -228.523733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.523733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.523733 (E_RNA) where: Base-Base interactions energy: -153.935 where: short stacking energy: -62.646 Base-Backbone interact. energy: -0.006 local terms energy: -74.582782 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -219.940451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.940451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.940451 (E_RNA) where: Base-Base interactions energy: -159.074 where: short stacking energy: -65.005 Base-Backbone interact. energy: -0.015 local terms energy: -60.851224 where: bonds (distance) C4'-P energy: -8.327 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -76.174897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.174897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.174897 (E_RNA) where: Base-Base interactions energy: -26.675 where: short stacking energy: -12.834 Base-Backbone interact. energy: -0.150 local terms energy: -49.350098 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: 0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -268.778731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.778731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.778731 (E_RNA) where: Base-Base interactions energy: -187.494 where: short stacking energy: -74.846 Base-Backbone interact. energy: -0.005 local terms energy: -81.280394 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -264.054222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.054222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.054222 (E_RNA) where: Base-Base interactions energy: -180.457 where: short stacking energy: -70.036 Base-Backbone interact. energy: -0.040 local terms energy: -83.557805 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -265.231471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.231471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.231471 (E_RNA) where: Base-Base interactions energy: -186.395 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.212 local terms energy: -78.624714 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -257.746927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.746927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.746927 (E_RNA) where: Base-Base interactions energy: -180.778 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.071 local terms energy: -76.897681 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -22.408 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -246.664196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.664196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.664196 (E_RNA) where: Base-Base interactions energy: -178.380 where: short stacking energy: -74.165 Base-Backbone interact. energy: 0.203 local terms energy: -68.487464 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -21.224 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -241.739285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.739285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.739285 (E_RNA) where: Base-Base interactions energy: -171.146 where: short stacking energy: -60.528 Base-Backbone interact. energy: 1.665 local terms energy: -72.258334 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -238.448539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.448539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.448539 (E_RNA) where: Base-Base interactions energy: -168.307 where: short stacking energy: -68.967 Base-Backbone interact. energy: 0.063 local terms energy: -70.204235 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -231.879588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.879588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.879588 (E_RNA) where: Base-Base interactions energy: -163.301 where: short stacking energy: -60.749 Base-Backbone interact. energy: -0.006 local terms energy: -68.572808 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -229.179080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.179080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.179080 (E_RNA) where: Base-Base interactions energy: -160.704 where: short stacking energy: -67.241 Base-Backbone interact. energy: -0.027 local terms energy: -68.448129 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -78.717072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.717072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.717072 (E_RNA) where: Base-Base interactions energy: -35.045 where: short stacking energy: -22.415 Base-Backbone interact. energy: 1.195 local terms energy: -44.866727 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -1.625 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -268.212280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.212280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212280 (E_RNA) where: Base-Base interactions energy: -182.952 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.124 local terms energy: -85.136297 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -23.162 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -268.053328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.053328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.053328 (E_RNA) where: Base-Base interactions energy: -186.506 where: short stacking energy: -74.600 Base-Backbone interact. energy: -0.000 local terms energy: -81.546903 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -8.901 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -263.899870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.899870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.899870 (E_RNA) where: Base-Base interactions energy: -184.300 where: short stacking energy: -74.734 Base-Backbone interact. energy: -0.104 local terms energy: -79.496179 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -257.779675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.779675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.779675 (E_RNA) where: Base-Base interactions energy: -179.021 where: short stacking energy: -70.067 Base-Backbone interact. energy: -0.007 local terms energy: -78.751854 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -11.089 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -264.358394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.358394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.358394 (E_RNA) where: Base-Base interactions energy: -180.834 where: short stacking energy: -71.113 Base-Backbone interact. energy: 0.109 local terms energy: -83.633697 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -251.022520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.022520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.022520 (E_RNA) where: Base-Base interactions energy: -174.339 where: short stacking energy: -75.451 Base-Backbone interact. energy: -0.005 local terms energy: -76.678800 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -249.086716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.086716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.086716 (E_RNA) where: Base-Base interactions energy: -179.838 where: short stacking energy: -70.292 Base-Backbone interact. energy: -0.060 local terms energy: -69.188666 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -234.637317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.637317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.637317 (E_RNA) where: Base-Base interactions energy: -163.766 where: short stacking energy: -57.067 Base-Backbone interact. energy: -0.223 local terms energy: -70.648859 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -19.571 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: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -215.051954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.051954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.051954 (E_RNA) where: Base-Base interactions energy: -148.386 where: short stacking energy: -50.977 Base-Backbone interact. energy: -0.621 local terms energy: -66.045193 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -72.499788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.499788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.499788 (E_RNA) where: Base-Base interactions energy: -19.134 where: short stacking energy: -19.134 Base-Backbone interact. energy: 0.331 local terms energy: -53.696506 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -275.288579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.288579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.288579 (E_RNA) where: Base-Base interactions energy: -190.291 where: short stacking energy: -75.838 Base-Backbone interact. energy: -0.023 local terms energy: -84.974558 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -22.605 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: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -259.835450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.835450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.835450 (E_RNA) where: Base-Base interactions energy: -179.961 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.324 local terms energy: -79.550931 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -266.548980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.548980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.548980 (E_RNA) where: Base-Base interactions energy: -179.424 where: short stacking energy: -76.270 Base-Backbone interact. energy: -0.006 local terms energy: -87.119662 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -258.560850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.560850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.560850 (E_RNA) where: Base-Base interactions energy: -182.722 where: short stacking energy: -67.638 Base-Backbone interact. energy: -0.242 local terms energy: -75.596461 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -251.933701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.933701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.933701 (E_RNA) where: Base-Base interactions energy: -180.257 where: short stacking energy: -69.016 Base-Backbone interact. energy: -0.604 local terms energy: -71.072481 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -19.762 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -247.974985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.974985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.974985 (E_RNA) where: Base-Base interactions energy: -178.245 where: short stacking energy: -69.416 Base-Backbone interact. energy: -0.001 local terms energy: -69.729267 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -11.111 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.140 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -245.930713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.930713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.930713 (E_RNA) where: Base-Base interactions energy: -178.371 where: short stacking energy: -72.749 Base-Backbone interact. energy: -0.292 local terms energy: -67.267337 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -8.715 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -9.913 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: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -218.820398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.820398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.820398 (E_RNA) where: Base-Base interactions energy: -152.243 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.005 local terms energy: -66.572594 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -204.509518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.509518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.509518 (E_RNA) where: Base-Base interactions energy: -139.879 where: short stacking energy: -55.341 Base-Backbone interact. energy: -0.022 local terms energy: -64.608342 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -78.666445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.666445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.666445 (E_RNA) where: Base-Base interactions energy: -28.799 where: short stacking energy: -26.575 Base-Backbone interact. energy: -0.222 local terms energy: -49.645429 where: bonds (distance) C4'-P energy: -9.112 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: 0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -264.152208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.152208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.152208 (E_RNA) where: Base-Base interactions energy: -185.422 where: short stacking energy: -72.697 Base-Backbone interact. energy: -0.555 local terms energy: -78.175316 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -261.456598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.456598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.456598 (E_RNA) where: Base-Base interactions energy: -179.519 where: short stacking energy: -74.068 Base-Backbone interact. energy: -0.154 local terms energy: -81.783638 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -258.771118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.771118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.771118 (E_RNA) where: Base-Base interactions energy: -183.349 where: short stacking energy: -70.443 Base-Backbone interact. energy: -0.038 local terms energy: -75.383457 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -261.427917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.427917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.427917 (E_RNA) where: Base-Base interactions energy: -180.030 where: short stacking energy: -70.521 Base-Backbone interact. energy: -0.001 local terms energy: -81.397095 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -243.099068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.099068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.099068 (E_RNA) where: Base-Base interactions energy: -178.432 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.067 local terms energy: -64.599501 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -3.683 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -243.709386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.709386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.709386 (E_RNA) where: Base-Base interactions energy: -170.022 where: short stacking energy: -68.918 Base-Backbone interact. energy: -0.031 local terms energy: -73.656646 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -242.908704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.908704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.908704 (E_RNA) where: Base-Base interactions energy: -174.177 where: short stacking energy: -62.125 Base-Backbone interact. energy: -0.029 local terms energy: -68.703056 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -8.553 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -244.946312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.946312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.946312 (E_RNA) where: Base-Base interactions energy: -173.194 where: short stacking energy: -65.367 Base-Backbone interact. energy: -0.033 local terms energy: -71.719232 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -205.484615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.484615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.484615 (E_RNA) where: Base-Base interactions energy: -142.322 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.091 local terms energy: -63.071805 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -75.221725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.221725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.221725 (E_RNA) where: Base-Base interactions energy: -29.407 where: short stacking energy: -18.480 Base-Backbone interact. energy: -0.361 local terms energy: -45.454243 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -268.853011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.853011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.853011 (E_RNA) where: Base-Base interactions energy: -190.002 where: short stacking energy: -76.310 Base-Backbone interact. energy: -0.236 local terms energy: -78.615642 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -19.821 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: 369 Temperature: 0.950000 Total energy: -261.604659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.604659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.604659 (E_RNA) where: Base-Base interactions energy: -181.589 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.013 local terms energy: -80.002720 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -255.664037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.664037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.664037 (E_RNA) where: Base-Base interactions energy: -175.600 where: short stacking energy: -62.822 Base-Backbone interact. energy: -0.138 local terms energy: -79.925464 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -263.524619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.524619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.524619 (E_RNA) where: Base-Base interactions energy: -181.583 where: short stacking energy: -72.138 Base-Backbone interact. energy: -0.091 local terms energy: -81.850875 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -243.930044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.930044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.930044 (E_RNA) where: Base-Base interactions energy: -166.078 where: short stacking energy: -69.240 Base-Backbone interact. energy: 1.422 local terms energy: -79.273634 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -16.531 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -249.485367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.485367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.485367 (E_RNA) where: Base-Base interactions energy: -174.297 where: short stacking energy: -71.121 Base-Backbone interact. energy: -0.006 local terms energy: -75.181794 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -20.242 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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -249.949873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.949873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.949873 (E_RNA) where: Base-Base interactions energy: -175.449 where: short stacking energy: -75.328 Base-Backbone interact. energy: -0.004 local terms energy: -74.497463 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -236.713364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.713364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.713364 (E_RNA) where: Base-Base interactions energy: -169.678 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.135 local terms energy: -66.899868 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -8.663 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -225.752615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.752615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.752615 (E_RNA) where: Base-Base interactions energy: -160.541 where: short stacking energy: -65.514 Base-Backbone interact. energy: -0.434 local terms energy: -64.777910 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -79.783473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.783473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.783473 (E_RNA) where: Base-Base interactions energy: -24.060 where: short stacking energy: -19.974 Base-Backbone interact. energy: -2.117 local terms energy: -53.605750 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -6.641 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -273.352525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.352525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.352525 (E_RNA) where: Base-Base interactions energy: -191.261 where: short stacking energy: -77.102 Base-Backbone interact. energy: -0.108 local terms energy: -81.984154 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -24.488 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: 370 Temperature: 0.950000 Total energy: -266.695592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.695592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.695592 (E_RNA) where: Base-Base interactions energy: -188.238 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.335 local terms energy: -78.122588 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -8.359 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: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -264.692064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.692064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.692064 (E_RNA) where: Base-Base interactions energy: -183.096 where: short stacking energy: -73.825 Base-Backbone interact. energy: -0.159 local terms energy: -81.437352 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -256.885265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.885265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.885265 (E_RNA) where: Base-Base interactions energy: -177.724 where: short stacking energy: -65.034 Base-Backbone interact. energy: -0.063 local terms energy: -79.098583 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -10.308 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -254.076375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.076375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.076375 (E_RNA) where: Base-Base interactions energy: -175.155 where: short stacking energy: -65.532 Base-Backbone interact. energy: -0.796 local terms energy: -78.125984 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -244.663130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.663130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.663130 (E_RNA) where: Base-Base interactions energy: -171.105 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.007 local terms energy: -73.551029 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -9.656 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -235.211640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.211640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.211640 (E_RNA) where: Base-Base interactions energy: -163.189 where: short stacking energy: -64.001 Base-Backbone interact. energy: -0.003 local terms energy: -72.019711 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -207.661284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.661284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.661284 (E_RNA) where: Base-Base interactions energy: -141.365 where: short stacking energy: -55.853 Base-Backbone interact. energy: -0.006 local terms energy: -66.291134 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -16.741 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: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -76.304210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.304210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.304210 (E_RNA) where: Base-Base interactions energy: -23.792 where: short stacking energy: -24.592 Base-Backbone interact. energy: -0.079 local terms energy: -52.433022 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -165.205766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.205766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.205766 (E_RNA) where: Base-Base interactions energy: -105.046 where: short stacking energy: -50.591 Base-Backbone interact. energy: -0.189 local terms energy: -59.971262 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -271.606661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.606661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.606661 (E_RNA) where: Base-Base interactions energy: -188.513 where: short stacking energy: -79.029 Base-Backbone interact. energy: 0.007 local terms energy: -83.101382 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.034 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -268.123219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.123219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.123219 (E_RNA) where: Base-Base interactions energy: -191.184 where: short stacking energy: -76.465 Base-Backbone interact. energy: -0.000 local terms energy: -76.938840 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -267.210202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.210202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.210202 (E_RNA) where: Base-Base interactions energy: -187.503 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.001 local terms energy: -79.706097 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -254.766526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.766526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.766526 (E_RNA) where: Base-Base interactions energy: -173.979 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.748 local terms energy: -80.039016 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -254.135048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.135048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.135048 (E_RNA) where: Base-Base interactions energy: -177.671 where: short stacking energy: -67.779 Base-Backbone interact. energy: -0.002 local terms energy: -76.462462 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -252.982873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.982873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.982873 (E_RNA) where: Base-Base interactions energy: -180.552 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.045 local terms energy: -72.385821 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -20.724 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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -240.520917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.520917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.520917 (E_RNA) where: Base-Base interactions energy: -169.940 where: short stacking energy: -62.181 Base-Backbone interact. energy: -0.006 local terms energy: -70.574397 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -221.384982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.384982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.384982 (E_RNA) where: Base-Base interactions energy: -151.518 where: short stacking energy: -60.701 Base-Backbone interact. energy: -0.124 local terms energy: -69.742142 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -81.616224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.616224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.616224 (E_RNA) where: Base-Base interactions energy: -24.932 where: short stacking energy: -21.047 Base-Backbone interact. energy: -1.191 local terms energy: -55.493093 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -8.753 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -183.367869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.367869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.367869 (E_RNA) where: Base-Base interactions energy: -119.344 where: short stacking energy: -48.261 Base-Backbone interact. energy: -0.302 local terms energy: -63.722577 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -269.883223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.883223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.883223 (E_RNA) where: Base-Base interactions energy: -187.088 where: short stacking energy: -73.931 Base-Backbone interact. energy: -0.000 local terms energy: -82.795087 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -267.376545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.376545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.376545 (E_RNA) where: Base-Base interactions energy: -186.487 where: short stacking energy: -79.248 Base-Backbone interact. energy: -0.062 local terms energy: -80.827670 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -22.552 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -266.092251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.092251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.092251 (E_RNA) where: Base-Base interactions energy: -182.883 where: short stacking energy: -75.062 Base-Backbone interact. energy: -0.074 local terms energy: -83.134861 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -259.820321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.820321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.820321 (E_RNA) where: Base-Base interactions energy: -182.507 where: short stacking energy: -69.872 Base-Backbone interact. energy: -0.012 local terms energy: -77.301518 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -256.960692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.960692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.960692 (E_RNA) where: Base-Base interactions energy: -178.763 where: short stacking energy: -69.346 Base-Backbone interact. energy: -0.034 local terms energy: -78.163593 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -239.419016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.419016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.419016 (E_RNA) where: Base-Base interactions energy: -174.704 where: short stacking energy: -67.359 Base-Backbone interact. energy: 0.144 local terms energy: -64.859190 where: bonds (distance) C4'-P energy: -7.023 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -234.029622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.029622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.029622 (E_RNA) where: Base-Base interactions energy: -163.953 where: short stacking energy: -62.621 Base-Backbone interact. energy: -0.024 local terms energy: -70.052902 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -9.428 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -19.297 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -235.142387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.142387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.142387 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -63.169 Base-Backbone interact. energy: -0.002 local terms energy: -72.111687 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -204.774984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.774984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.774984 (E_RNA) where: Base-Base interactions energy: -134.441 where: short stacking energy: -52.459 Base-Backbone interact. energy: -0.133 local terms energy: -70.200460 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -80.300306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.300306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.300306 (E_RNA) where: Base-Base interactions energy: -31.225 where: short stacking energy: -17.186 Base-Backbone interact. energy: -0.790 local terms energy: -48.285358 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: 1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -270.363349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.363349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.363349 (E_RNA) where: Base-Base interactions energy: -185.489 where: short stacking energy: -76.646 Base-Backbone interact. energy: 0.360 local terms energy: -85.233574 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -11.172 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -264.738167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.738167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.738167 (E_RNA) where: Base-Base interactions energy: -177.710 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.010 local terms energy: -87.018442 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -266.887714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.887714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.887714 (E_RNA) where: Base-Base interactions energy: -186.184 where: short stacking energy: -75.079 Base-Backbone interact. energy: -0.001 local terms energy: -80.702791 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -21.945 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -255.732280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.732280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.732280 (E_RNA) where: Base-Base interactions energy: -175.968 where: short stacking energy: -78.130 Base-Backbone interact. energy: -0.049 local terms energy: -79.715285 where: bonds (distance) C4'-P energy: -8.247 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -254.326989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.326989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.326989 (E_RNA) where: Base-Base interactions energy: -172.285 where: short stacking energy: -68.897 Base-Backbone interact. energy: -0.065 local terms energy: -81.976536 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -262.120991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.120991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.120991 (E_RNA) where: Base-Base interactions energy: -182.013 where: short stacking energy: -76.554 Base-Backbone interact. energy: 0.321 local terms energy: -80.429460 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -24.285 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: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -245.493238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.493238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.493238 (E_RNA) where: Base-Base interactions energy: -178.317 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.020 local terms energy: -67.156410 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -216.266915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.266915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.266915 (E_RNA) where: Base-Base interactions energy: -151.052 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.281 local terms energy: -64.933766 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -9.226 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -240.496398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.496398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.496398 (E_RNA) where: Base-Base interactions energy: -175.970 where: short stacking energy: -66.575 Base-Backbone interact. energy: -0.043 local terms energy: -64.482501 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -9.473 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -108.368950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.368950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.368950 (E_RNA) where: Base-Base interactions energy: -55.584 where: short stacking energy: -24.834 Base-Backbone interact. energy: -0.442 local terms energy: -52.342995 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -3.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -270.599545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.599545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.599545 (E_RNA) where: Base-Base interactions energy: -187.247 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.003 local terms energy: -83.349546 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -11.330 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: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -265.136918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.136918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.136918 (E_RNA) where: Base-Base interactions energy: -186.689 where: short stacking energy: -74.331 Base-Backbone interact. energy: -0.000 local terms energy: -78.447579 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -11.418 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: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -257.597478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.597478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.597478 (E_RNA) where: Base-Base interactions energy: -182.145 where: short stacking energy: -72.140 Base-Backbone interact. energy: -0.002 local terms energy: -75.450708 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -257.524315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.524315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.524315 (E_RNA) where: Base-Base interactions energy: -185.076 where: short stacking energy: -74.624 Base-Backbone interact. energy: -0.002 local terms energy: -72.445753 where: bonds (distance) C4'-P energy: -9.770 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -255.170863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.170863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.170863 (E_RNA) where: Base-Base interactions energy: -182.301 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.100 local terms energy: -72.769625 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.775 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: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -246.346738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.346738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.346738 (E_RNA) where: Base-Base interactions energy: -171.608 where: short stacking energy: -69.080 Base-Backbone interact. energy: -0.100 local terms energy: -74.638569 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -247.385550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.385550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.385550 (E_RNA) where: Base-Base interactions energy: -174.992 where: short stacking energy: -68.737 Base-Backbone interact. energy: -0.021 local terms energy: -72.372440 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -21.369 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -209.867051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.867051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.867051 (E_RNA) where: Base-Base interactions energy: -143.177 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.333 local terms energy: -66.356722 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -7.211 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -228.062872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.062872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.062872 (E_RNA) where: Base-Base interactions energy: -157.057 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.317 local terms energy: -70.688318 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -82.015073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.015073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.015073 (E_RNA) where: Base-Base interactions energy: -29.332 where: short stacking energy: -23.257 Base-Backbone interact. energy: -0.176 local terms energy: -52.506939 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -11.539 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -280.249792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.249792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.249792 (E_RNA) where: Base-Base interactions energy: -194.732 where: short stacking energy: -76.375 Base-Backbone interact. energy: -0.139 local terms energy: -85.379151 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -265.858485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.858485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.858485 (E_RNA) where: Base-Base interactions energy: -191.458 where: short stacking energy: -73.238 Base-Backbone interact. energy: 1.542 local terms energy: -75.942106 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -21.727 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -263.132414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.132414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.132414 (E_RNA) where: Base-Base interactions energy: -188.599 where: short stacking energy: -75.545 Base-Backbone interact. energy: -0.418 local terms energy: -74.115527 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -9.151 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -260.422207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.422207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.422207 (E_RNA) where: Base-Base interactions energy: -185.418 where: short stacking energy: -71.096 Base-Backbone interact. energy: -0.061 local terms energy: -74.943169 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -20.676 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -260.437354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.437354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.437354 (E_RNA) where: Base-Base interactions energy: -184.879 where: short stacking energy: -74.432 Base-Backbone interact. energy: -0.006 local terms energy: -75.552014 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -7.158 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: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -238.082872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.082872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.082872 (E_RNA) where: Base-Base interactions energy: -165.795 where: short stacking energy: -66.165 Base-Backbone interact. energy: -0.741 local terms energy: -71.546781 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -247.251058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.251058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.251058 (E_RNA) where: Base-Base interactions energy: -174.359 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.652 local terms energy: -72.240159 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -224.006136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.006136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.006136 (E_RNA) where: Base-Base interactions energy: -159.807 where: short stacking energy: -61.400 Base-Backbone interact. energy: 1.522 local terms energy: -65.720282 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -10.017 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -17.163 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: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -192.609904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.609904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.609904 (E_RNA) where: Base-Base interactions energy: -128.538 where: short stacking energy: -42.724 Base-Backbone interact. energy: -0.048 local terms energy: -64.023721 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -15.375 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: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -94.319799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.319799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.319799 (E_RNA) where: Base-Base interactions energy: -33.010 where: short stacking energy: -33.010 Base-Backbone interact. energy: -0.188 local terms energy: -61.120917 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -270.611787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.611787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.611787 (E_RNA) where: Base-Base interactions energy: -193.134 where: short stacking energy: -76.096 Base-Backbone interact. energy: -0.122 local terms energy: -77.355842 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -265.788878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.788878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.788878 (E_RNA) where: Base-Base interactions energy: -187.102 where: short stacking energy: -75.571 Base-Backbone interact. energy: -0.004 local terms energy: -78.682454 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -22.125 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: 376 Temperature: 1.000000 Total energy: -264.512269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.512269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.512269 (E_RNA) where: Base-Base interactions energy: -183.376 where: short stacking energy: -71.989 Base-Backbone interact. energy: -0.629 local terms energy: -80.506987 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -9.039 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -253.047152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.047152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.047152 (E_RNA) where: Base-Base interactions energy: -167.976 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.000 local terms energy: -85.071482 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -254.035573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.035573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.035573 (E_RNA) where: Base-Base interactions energy: -173.672 where: short stacking energy: -68.355 Base-Backbone interact. energy: -0.299 local terms energy: -80.065007 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -7.536 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -253.224340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.224340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.224340 (E_RNA) where: Base-Base interactions energy: -177.486 where: short stacking energy: -67.346 Base-Backbone interact. energy: 1.100 local terms energy: -76.838847 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -238.432342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.432342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.432342 (E_RNA) where: Base-Base interactions energy: -170.722 where: short stacking energy: -65.305 Base-Backbone interact. energy: -0.035 local terms energy: -67.675184 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -223.296786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.296786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.296786 (E_RNA) where: Base-Base interactions energy: -151.367 where: short stacking energy: -56.851 Base-Backbone interact. energy: -0.067 local terms energy: -71.863169 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -226.257129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.257129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.257129 (E_RNA) where: Base-Base interactions energy: -153.976 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.088 local terms energy: -72.192557 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -14.617 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -81.618877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.618877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.618877 (E_RNA) where: Base-Base interactions energy: -29.083 where: short stacking energy: -23.147 Base-Backbone interact. energy: 0.306 local terms energy: -52.841772 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -271.174652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.174652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.174652 (E_RNA) where: Base-Base interactions energy: -190.695 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.001 local terms energy: -80.479612 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -19.706 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -263.501833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.501833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.501833 (E_RNA) where: Base-Base interactions energy: -179.657 where: short stacking energy: -79.649 Base-Backbone interact. energy: -0.083 local terms energy: -83.762498 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -261.006828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.006828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.006828 (E_RNA) where: Base-Base interactions energy: -191.466 where: short stacking energy: -80.446 Base-Backbone interact. energy: -0.000 local terms energy: -69.540880 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -5.480 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: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -258.219798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.219798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.219798 (E_RNA) where: Base-Base interactions energy: -183.868 where: short stacking energy: -72.310 Base-Backbone interact. energy: -1.008 local terms energy: -73.344445 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -255.230964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.230964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.230964 (E_RNA) where: Base-Base interactions energy: -178.208 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.006 local terms energy: -77.017162 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -259.201079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.201079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.201079 (E_RNA) where: Base-Base interactions energy: -181.878 where: short stacking energy: -69.212 Base-Backbone interact. energy: -0.195 local terms energy: -77.127748 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -244.611304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.611304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.611304 (E_RNA) where: Base-Base interactions energy: -172.047 where: short stacking energy: -68.972 Base-Backbone interact. energy: -0.039 local terms energy: -72.524618 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -242.727626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.727626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.727626 (E_RNA) where: Base-Base interactions energy: -174.910 where: short stacking energy: -66.925 Base-Backbone interact. energy: -0.035 local terms energy: -67.782067 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -216.704737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.704737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.704737 (E_RNA) where: Base-Base interactions energy: -150.214 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.083 local terms energy: -66.407682 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -76.860225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.860225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.860225 (E_RNA) where: Base-Base interactions energy: -23.270 where: short stacking energy: -23.270 Base-Backbone interact. energy: -0.198 local terms energy: -53.391817 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -0.350 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: 378 Temperature: 0.900000 Total energy: -269.644739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.644739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.644739 (E_RNA) where: Base-Base interactions energy: -194.349 where: short stacking energy: -75.565 Base-Backbone interact. energy: -0.024 local terms energy: -75.271945 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -263.796955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.796955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.796955 (E_RNA) where: Base-Base interactions energy: -179.665 where: short stacking energy: -71.830 Base-Backbone interact. energy: -0.576 local terms energy: -83.556321 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -261.712968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.712968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.712968 (E_RNA) where: Base-Base interactions energy: -179.383 where: short stacking energy: -73.048 Base-Backbone interact. energy: -0.004 local terms energy: -82.325446 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -24.609 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -244.837171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.837171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.837171 (E_RNA) where: Base-Base interactions energy: -168.840 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.650 local terms energy: -75.346439 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -258.073449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.073449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.073449 (E_RNA) where: Base-Base interactions energy: -183.276 where: short stacking energy: -64.910 Base-Backbone interact. energy: -0.092 local terms energy: -74.706107 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.913 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -242.184103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.184103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.184103 (E_RNA) where: Base-Base interactions energy: -168.254 where: short stacking energy: -68.588 Base-Backbone interact. energy: -0.202 local terms energy: -73.728283 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -20.474 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -241.596816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.596816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.596816 (E_RNA) where: Base-Base interactions energy: -172.742 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.025 local terms energy: -68.829596 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -236.583848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.583848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.583848 (E_RNA) where: Base-Base interactions energy: -169.344 where: short stacking energy: -68.083 Base-Backbone interact. energy: -0.348 local terms energy: -66.891716 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -180.529139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.529139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.529139 (E_RNA) where: Base-Base interactions energy: -117.021 where: short stacking energy: -47.136 Base-Backbone interact. energy: -0.160 local terms energy: -63.348227 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -83.596670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.596670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.596670 (E_RNA) where: Base-Base interactions energy: -33.692 where: short stacking energy: -17.091 Base-Backbone interact. energy: 1.291 local terms energy: -51.196287 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -5.862 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -265.990572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.990572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.990572 (E_RNA) where: Base-Base interactions energy: -185.189 where: short stacking energy: -71.901 Base-Backbone interact. energy: -0.003 local terms energy: -80.798045 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -261.148598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.148598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.148598 (E_RNA) where: Base-Base interactions energy: -185.941 where: short stacking energy: -75.655 Base-Backbone interact. energy: -0.003 local terms energy: -75.204582 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -260.689695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.689695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.689695 (E_RNA) where: Base-Base interactions energy: -185.449 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.055 local terms energy: -75.185599 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -24.910 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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -261.590634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.590634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.590634 (E_RNA) where: Base-Base interactions energy: -182.411 where: short stacking energy: -75.935 Base-Backbone interact. energy: -0.283 local terms energy: -78.896737 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -20.149 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -254.303015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.303015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.303015 (E_RNA) where: Base-Base interactions energy: -184.003 where: short stacking energy: -72.459 Base-Backbone interact. energy: -0.078 local terms energy: -70.221872 where: bonds (distance) C4'-P energy: -9.685 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -243.365441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.365441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.365441 (E_RNA) where: Base-Base interactions energy: -165.841 where: short stacking energy: -66.606 Base-Backbone interact. energy: -0.243 local terms energy: -77.281893 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -241.779395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.779395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.779395 (E_RNA) where: Base-Base interactions energy: -172.001 where: short stacking energy: -62.712 Base-Backbone interact. energy: -0.105 local terms energy: -69.673229 where: bonds (distance) C4'-P energy: -9.190 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -230.712319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.712319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.712319 (E_RNA) where: Base-Base interactions energy: -157.564 where: short stacking energy: -59.580 Base-Backbone interact. energy: -0.020 local terms energy: -73.128604 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -168.568350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.568350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.568350 (E_RNA) where: Base-Base interactions energy: -108.088 where: short stacking energy: -46.720 Base-Backbone interact. energy: -0.392 local terms energy: -60.088211 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -87.857845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.857845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.857845 (E_RNA) where: Base-Base interactions energy: -33.354 where: short stacking energy: -18.476 Base-Backbone interact. energy: -0.109 local terms energy: -54.395058 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: 1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -270.675625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.675625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.675625 (E_RNA) where: Base-Base interactions energy: -187.632 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.092 local terms energy: -82.951089 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -9.190 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -262.384278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.384278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.384278 (E_RNA) where: Base-Base interactions energy: -179.799 where: short stacking energy: -73.282 Base-Backbone interact. energy: -0.001 local terms energy: -82.583577 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -248.058499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.058499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.058499 (E_RNA) where: Base-Base interactions energy: -162.471 where: short stacking energy: -64.396 Base-Backbone interact. energy: -0.116 local terms energy: -85.472463 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -19.896 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -257.487016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.487016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.487016 (E_RNA) where: Base-Base interactions energy: -177.380 where: short stacking energy: -78.128 Base-Backbone interact. energy: -0.095 local terms energy: -80.011455 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -22.595 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: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -254.523262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.523262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.523262 (E_RNA) where: Base-Base interactions energy: -183.982 where: short stacking energy: -75.766 Base-Backbone interact. energy: -0.191 local terms energy: -70.349534 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -251.831019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.831019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.831019 (E_RNA) where: Base-Base interactions energy: -179.199 where: short stacking energy: -73.225 Base-Backbone interact. energy: -0.013 local terms energy: -72.618798 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -9.192 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -224.202069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.202069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.202069 (E_RNA) where: Base-Base interactions energy: -154.146 where: short stacking energy: -65.428 Base-Backbone interact. energy: -0.030 local terms energy: -70.026142 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -7.810 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -226.189763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.189763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.189763 (E_RNA) where: Base-Base interactions energy: -160.204 where: short stacking energy: -62.746 Base-Backbone interact. energy: -0.003 local terms energy: -65.983120 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -183.793265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.793265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.793265 (E_RNA) where: Base-Base interactions energy: -120.163 where: short stacking energy: -53.730 Base-Backbone interact. energy: -0.057 local terms energy: -63.573071 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -86.229202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.229202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.229202 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -22.441 Base-Backbone interact. energy: -0.250 local terms energy: -51.663833 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -265.890658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.890658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.890658 (E_RNA) where: Base-Base interactions energy: -184.459 where: short stacking energy: -79.115 Base-Backbone interact. energy: -0.122 local terms energy: -81.310125 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -261.310889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.310889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.310889 (E_RNA) where: Base-Base interactions energy: -179.906 where: short stacking energy: -70.878 Base-Backbone interact. energy: -0.045 local terms energy: -81.359251 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -22.440 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -268.970015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.970015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.970015 (E_RNA) where: Base-Base interactions energy: -185.741 where: short stacking energy: -72.637 Base-Backbone interact. energy: -0.015 local terms energy: -83.214364 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -257.837869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.837869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.837869 (E_RNA) where: Base-Base interactions energy: -177.786 where: short stacking energy: -67.143 Base-Backbone interact. energy: -0.066 local terms energy: -79.986494 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -14.948 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: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -239.704544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.704544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.704544 (E_RNA) where: Base-Base interactions energy: -168.498 where: short stacking energy: -65.590 Base-Backbone interact. energy: -0.123 local terms energy: -71.082847 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -257.558971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.558971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.558971 (E_RNA) where: Base-Base interactions energy: -180.704 where: short stacking energy: -69.898 Base-Backbone interact. energy: -0.001 local terms energy: -76.854524 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -259.808051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.808051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.808051 (E_RNA) where: Base-Base interactions energy: -188.004 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.083 local terms energy: -71.720335 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -22.699 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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -227.754047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.754047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.754047 (E_RNA) where: Base-Base interactions energy: -162.666 where: short stacking energy: -68.465 Base-Backbone interact. energy: 0.866 local terms energy: -65.953437 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -159.885736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.885736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.885736 (E_RNA) where: Base-Base interactions energy: -110.516 where: short stacking energy: -42.207 Base-Backbone interact. energy: 0.667 local terms energy: -50.036369 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -7.027 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -76.434472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.434472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.434472 (E_RNA) where: Base-Base interactions energy: -21.750 where: short stacking energy: -19.338 Base-Backbone interact. energy: -0.006 local terms energy: -54.678247 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -3.203 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: 382 Temperature: 0.900000 Total energy: -271.202766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.202766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.202766 (E_RNA) where: Base-Base interactions energy: -188.374 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.390 local terms energy: -82.439414 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -267.648510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.648510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.648510 (E_RNA) where: Base-Base interactions energy: -188.665 where: short stacking energy: -77.806 Base-Backbone interact. energy: -0.014 local terms energy: -78.969080 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -23.503 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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -258.044357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.044357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.044357 (E_RNA) where: Base-Base interactions energy: -172.492 where: short stacking energy: -68.960 Base-Backbone interact. energy: -0.015 local terms energy: -85.537757 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -24.153 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -257.139315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.139315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.139315 (E_RNA) where: Base-Base interactions energy: -180.535 where: short stacking energy: -65.152 Base-Backbone interact. energy: -0.002 local terms energy: -76.602114 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -10.090 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -22.387 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -239.018886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.018886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.018886 (E_RNA) where: Base-Base interactions energy: -165.367 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.002 local terms energy: -73.650354 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -224.513910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.513910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.513910 (E_RNA) where: Base-Base interactions energy: -160.780 where: short stacking energy: -62.896 Base-Backbone interact. energy: 0.679 local terms energy: -64.413064 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -4.822 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -245.817905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.817905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.817905 (E_RNA) where: Base-Base interactions energy: -178.768 where: short stacking energy: -69.910 Base-Backbone interact. energy: -0.293 local terms energy: -66.757235 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -21.559 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -224.071525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.071525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.071525 (E_RNA) where: Base-Base interactions energy: -146.710 where: short stacking energy: -55.334 Base-Backbone interact. energy: -0.751 local terms energy: -76.610653 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -199.553846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.553846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.553846 (E_RNA) where: Base-Base interactions energy: -139.812 where: short stacking energy: -59.336 Base-Backbone interact. energy: -0.045 local terms energy: -59.696532 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -82.697766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.697766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.697766 (E_RNA) where: Base-Base interactions energy: -29.875 where: short stacking energy: -29.875 Base-Backbone interact. energy: -0.079 local terms energy: -52.744194 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -273.803352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.803352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.803352 (E_RNA) where: Base-Base interactions energy: -188.574 where: short stacking energy: -81.471 Base-Backbone interact. energy: -0.386 local terms energy: -84.843433 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -272.534347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.534347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.534347 (E_RNA) where: Base-Base interactions energy: -186.738 where: short stacking energy: -73.267 Base-Backbone interact. energy: -0.008 local terms energy: -85.788791 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -259.542315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.542315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.542315 (E_RNA) where: Base-Base interactions energy: -186.340 where: short stacking energy: -72.375 Base-Backbone interact. energy: -0.682 local terms energy: -72.519714 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -21.808 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -260.249909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.249909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.249909 (E_RNA) where: Base-Base interactions energy: -186.805 where: short stacking energy: -75.299 Base-Backbone interact. energy: -0.001 local terms energy: -73.444059 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -231.715296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.715296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.715296 (E_RNA) where: Base-Base interactions energy: -170.703 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.124 local terms energy: -60.887923 where: bonds (distance) C4'-P energy: -8.586 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -232.879560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.879560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.879560 (E_RNA) where: Base-Base interactions energy: -160.456 where: short stacking energy: -67.114 Base-Backbone interact. energy: -0.100 local terms energy: -72.323842 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -234.265337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.265337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.265337 (E_RNA) where: Base-Base interactions energy: -158.274 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.015 local terms energy: -75.976026 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -218.894015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.894015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.894015 (E_RNA) where: Base-Base interactions energy: -149.738 where: short stacking energy: -57.877 Base-Backbone interact. energy: -0.867 local terms energy: -68.289343 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -216.544386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.544386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.544386 (E_RNA) where: Base-Base interactions energy: -150.140 where: short stacking energy: -65.699 Base-Backbone interact. energy: -0.005 local terms energy: -66.400011 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -78.420913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.420913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.420913 (E_RNA) where: Base-Base interactions energy: -34.468 where: short stacking energy: -30.856 Base-Backbone interact. energy: -0.064 local terms energy: -43.889224 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -1.761 tors. eta vs tors. theta energy: -0.331 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: 384 Temperature: 0.900000 Total energy: -270.561651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.561651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.561651 (E_RNA) where: Base-Base interactions energy: -188.689 where: short stacking energy: -73.833 Base-Backbone interact. energy: -0.001 local terms energy: -81.871475 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -262.391477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.391477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.391477 (E_RNA) where: Base-Base interactions energy: -182.645 where: short stacking energy: -73.457 Base-Backbone interact. energy: -0.050 local terms energy: -79.696556 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -261.892676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.892676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.892676 (E_RNA) where: Base-Base interactions energy: -180.721 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.005 local terms energy: -81.167280 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -260.191131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.191131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.191131 (E_RNA) where: Base-Base interactions energy: -183.822 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.333 local terms energy: -76.036078 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -232.753375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.753375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.753375 (E_RNA) where: Base-Base interactions energy: -165.955 where: short stacking energy: -72.766 Base-Backbone interact. energy: -0.010 local terms energy: -66.787702 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -14.202 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: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -239.126013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.126013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.126013 (E_RNA) where: Base-Base interactions energy: -172.601 where: short stacking energy: -72.132 Base-Backbone interact. energy: -0.014 local terms energy: -66.511474 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -9.611 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -18.542 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: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -250.863260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.863260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.863260 (E_RNA) where: Base-Base interactions energy: -171.274 where: short stacking energy: -64.567 Base-Backbone interact. energy: -0.520 local terms energy: -79.069719 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -239.774393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.774393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.774393 (E_RNA) where: Base-Base interactions energy: -167.600 where: short stacking energy: -62.299 Base-Backbone interact. energy: -0.512 local terms energy: -71.661897 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -220.909770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.909770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.909770 (E_RNA) where: Base-Base interactions energy: -162.293 where: short stacking energy: -63.121 Base-Backbone interact. energy: -0.051 local terms energy: -58.565970 where: bonds (distance) C4'-P energy: -6.170 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -66.086940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.086940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.086940 (E_RNA) where: Base-Base interactions energy: -31.331 where: short stacking energy: -22.093 Base-Backbone interact. energy: -0.078 local terms energy: -34.677534 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -4.872 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -269.116610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.116610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.116610 (E_RNA) where: Base-Base interactions energy: -182.198 where: short stacking energy: -70.738 Base-Backbone interact. energy: -0.000 local terms energy: -86.918127 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -268.213550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.213550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.213550 (E_RNA) where: Base-Base interactions energy: -190.837 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.399 local terms energy: -76.976833 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -264.983943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.983943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.983943 (E_RNA) where: Base-Base interactions energy: -187.835 where: short stacking energy: -76.636 Base-Backbone interact. energy: 0.086 local terms energy: -77.234593 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -22.958 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -249.862477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.862477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.862477 (E_RNA) where: Base-Base interactions energy: -168.627 where: short stacking energy: -71.672 Base-Backbone interact. energy: -0.738 local terms energy: -80.497092 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -254.892378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.892378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.892378 (E_RNA) where: Base-Base interactions energy: -176.259 where: short stacking energy: -69.249 Base-Backbone interact. energy: -0.023 local terms energy: -78.611165 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -251.146963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.146963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.146963 (E_RNA) where: Base-Base interactions energy: -172.564 where: short stacking energy: -74.155 Base-Backbone interact. energy: -0.016 local terms energy: -78.566528 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -238.082088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.082088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.082088 (E_RNA) where: Base-Base interactions energy: -163.446 where: short stacking energy: -61.310 Base-Backbone interact. energy: -0.070 local terms energy: -74.565180 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -250.980008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.980008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.980008 (E_RNA) where: Base-Base interactions energy: -177.356 where: short stacking energy: -71.099 Base-Backbone interact. energy: 1.065 local terms energy: -74.689753 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -231.418025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.418025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.418025 (E_RNA) where: Base-Base interactions energy: -156.877 where: short stacking energy: -60.076 Base-Backbone interact. energy: -0.013 local terms energy: -74.528536 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -20.918 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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -75.323113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.323113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.323113 (E_RNA) where: Base-Base interactions energy: -31.642 where: short stacking energy: -31.642 Base-Backbone interact. energy: 0.527 local terms energy: -44.207970 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -3.004 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -272.064229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.064229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.064229 (E_RNA) where: Base-Base interactions energy: -194.751 where: short stacking energy: -75.659 Base-Backbone interact. energy: -0.002 local terms energy: -77.311021 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -21.587 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: 386 Temperature: 0.950000 Total energy: -262.177239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.177239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.177239 (E_RNA) where: Base-Base interactions energy: -183.218 where: short stacking energy: -73.168 Base-Backbone interact. energy: -0.018 local terms energy: -78.940700 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -263.140398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.140398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.140398 (E_RNA) where: Base-Base interactions energy: -182.291 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.412 local terms energy: -80.437884 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -12.074 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: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -253.992840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.992840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.992840 (E_RNA) where: Base-Base interactions energy: -177.531 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.120 local terms energy: -76.341894 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -262.129949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.129949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.129949 (E_RNA) where: Base-Base interactions energy: -184.226 where: short stacking energy: -72.970 Base-Backbone interact. energy: -0.001 local terms energy: -77.902356 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -23.343 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: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -245.177152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.177152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.177152 (E_RNA) where: Base-Base interactions energy: -166.250 where: short stacking energy: -61.103 Base-Backbone interact. energy: -0.092 local terms energy: -78.835587 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -20.834 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -246.132716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.132716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.132716 (E_RNA) where: Base-Base interactions energy: -176.048 where: short stacking energy: -68.998 Base-Backbone interact. energy: -0.062 local terms energy: -70.022230 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -225.891984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.891984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.891984 (E_RNA) where: Base-Base interactions energy: -156.053 where: short stacking energy: -55.782 Base-Backbone interact. energy: 0.898 local terms energy: -70.736774 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -224.352804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.352804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.352804 (E_RNA) where: Base-Base interactions energy: -159.101 where: short stacking energy: -65.450 Base-Backbone interact. energy: -0.006 local terms energy: -65.245963 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -2.677 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -70.027874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.027874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.027874 (E_RNA) where: Base-Base interactions energy: -13.098 where: short stacking energy: -9.603 Base-Backbone interact. energy: -0.479 local terms energy: -56.450752 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -269.252949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.252949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.252949 (E_RNA) where: Base-Base interactions energy: -182.310 where: short stacking energy: -73.288 Base-Backbone interact. energy: -0.128 local terms energy: -86.814425 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -10.931 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -268.772871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.772871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.772871 (E_RNA) where: Base-Base interactions energy: -184.745 where: short stacking energy: -72.449 Base-Backbone interact. energy: -0.100 local terms energy: -83.927257 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -22.120 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -273.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.677340 (E_RNA) where: Base-Base interactions energy: -189.053 where: short stacking energy: -68.814 Base-Backbone interact. energy: -1.272 local terms energy: -83.351543 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -257.702765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.702765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.702765 (E_RNA) where: Base-Base interactions energy: -181.126 where: short stacking energy: -68.074 Base-Backbone interact. energy: -0.001 local terms energy: -76.574941 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -246.426640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.426640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.426640 (E_RNA) where: Base-Base interactions energy: -172.333 where: short stacking energy: -69.241 Base-Backbone interact. energy: 0.460 local terms energy: -74.553882 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -255.071628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.071628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.071628 (E_RNA) where: Base-Base interactions energy: -178.042 where: short stacking energy: -75.024 Base-Backbone interact. energy: -0.290 local terms energy: -76.739209 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -251.899179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.899179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.899179 (E_RNA) where: Base-Base interactions energy: -173.398 where: short stacking energy: -67.468 Base-Backbone interact. energy: -0.066 local terms energy: -78.434853 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -243.179412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.179412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.179412 (E_RNA) where: Base-Base interactions energy: -168.562 where: short stacking energy: -62.975 Base-Backbone interact. energy: -0.115 local terms energy: -74.502446 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -19.147 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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -209.076952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.076952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.076952 (E_RNA) where: Base-Base interactions energy: -148.633 where: short stacking energy: -66.216 Base-Backbone interact. energy: -0.172 local terms energy: -60.272166 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -6.641 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -79.289798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.289798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.289798 (E_RNA) where: Base-Base interactions energy: -34.716 where: short stacking energy: -17.952 Base-Backbone interact. energy: -0.091 local terms energy: -44.482512 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -273.865434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.865434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.865434 (E_RNA) where: Base-Base interactions energy: -194.258 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.091 local terms energy: -79.516415 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -21.368 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: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -267.133159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.133159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.133159 (E_RNA) where: Base-Base interactions energy: -191.325 where: short stacking energy: -75.631 Base-Backbone interact. energy: -0.020 local terms energy: -75.787831 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -19.311 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: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -260.659955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.659955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.659955 (E_RNA) where: Base-Base interactions energy: -182.818 where: short stacking energy: -74.961 Base-Backbone interact. energy: -0.014 local terms energy: -77.828294 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -6.927 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -258.585116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.585116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.585116 (E_RNA) where: Base-Base interactions energy: -173.316 where: short stacking energy: -70.348 Base-Backbone interact. energy: -0.124 local terms energy: -85.144825 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -252.804621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.804621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.804621 (E_RNA) where: Base-Base interactions energy: -175.889 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.002 local terms energy: -76.913152 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -245.221947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.221947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.221947 (E_RNA) where: Base-Base interactions energy: -167.108 where: short stacking energy: -71.563 Base-Backbone interact. energy: -0.023 local terms energy: -78.091369 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -243.825351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.825351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.825351 (E_RNA) where: Base-Base interactions energy: -173.094 where: short stacking energy: -71.880 Base-Backbone interact. energy: -0.025 local terms energy: -70.706843 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -10.181 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -228.352157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.352157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.352157 (E_RNA) where: Base-Base interactions energy: -150.895 where: short stacking energy: -63.178 Base-Backbone interact. energy: -0.194 local terms energy: -77.262738 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -82.988506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.988506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.988506 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -30.901 Base-Backbone interact. energy: -0.967 local terms energy: -46.999378 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -2.995 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -193.693907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.693907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.693907 (E_RNA) where: Base-Base interactions energy: -132.574 where: short stacking energy: -54.866 Base-Backbone interact. energy: -0.667 local terms energy: -60.453471 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -274.418744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.418744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.418744 (E_RNA) where: Base-Base interactions energy: -187.243 where: short stacking energy: -77.301 Base-Backbone interact. energy: 0.729 local terms energy: -87.905211 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -23.000 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: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -265.900864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.900864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.900864 (E_RNA) where: Base-Base interactions energy: -183.183 where: short stacking energy: -72.180 Base-Backbone interact. energy: -0.058 local terms energy: -82.659729 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -263.405375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.405375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.405375 (E_RNA) where: Base-Base interactions energy: -184.877 where: short stacking energy: -72.667 Base-Backbone interact. energy: 0.718 local terms energy: -79.245774 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -259.901534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.901534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.901534 (E_RNA) where: Base-Base interactions energy: -179.997 where: short stacking energy: -69.379 Base-Backbone interact. energy: -0.082 local terms energy: -79.821995 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -253.181708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.181708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.181708 (E_RNA) where: Base-Base interactions energy: -173.428 where: short stacking energy: -66.519 Base-Backbone interact. energy: -0.070 local terms energy: -79.683681 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -19.170 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -244.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.047839 (E_RNA) where: Base-Base interactions energy: -176.565 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.010 local terms energy: -67.473330 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -10.459 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -244.432724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.432724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.432724 (E_RNA) where: Base-Base interactions energy: -171.012 where: short stacking energy: -62.785 Base-Backbone interact. energy: -0.007 local terms energy: -73.414558 where: bonds (distance) C4'-P energy: -8.138 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -11.272 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: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -236.583770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.583770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.583770 (E_RNA) where: Base-Base interactions energy: -170.120 where: short stacking energy: -63.200 Base-Backbone interact. energy: -0.042 local terms energy: -66.421987 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -20.632 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -79.750918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.750918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.750918 (E_RNA) where: Base-Base interactions energy: -21.547 where: short stacking energy: -20.135 Base-Backbone interact. energy: -0.006 local terms energy: -58.197943 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -215.576657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.576657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.576657 (E_RNA) where: Base-Base interactions energy: -149.423 where: short stacking energy: -58.823 Base-Backbone interact. energy: -0.733 local terms energy: -65.420850 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -19.027 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: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -269.032935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.032935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.032935 (E_RNA) where: Base-Base interactions energy: -186.204 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.006 local terms energy: -82.823032 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -268.672137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.672137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.672137 (E_RNA) where: Base-Base interactions energy: -183.924 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.035 local terms energy: -84.713618 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -262.673201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.673201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.673201 (E_RNA) where: Base-Base interactions energy: -186.220 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.000 local terms energy: -76.453031 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -252.359766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.359766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.359766 (E_RNA) where: Base-Base interactions energy: -174.676 where: short stacking energy: -63.055 Base-Backbone interact. energy: -0.737 local terms energy: -76.946289 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -257.888016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.888016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.888016 (E_RNA) where: Base-Base interactions energy: -179.183 where: short stacking energy: -70.600 Base-Backbone interact. energy: -0.106 local terms energy: -78.598733 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -22.950 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -252.024532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.024532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.024532 (E_RNA) where: Base-Base interactions energy: -175.067 where: short stacking energy: -68.437 Base-Backbone interact. energy: 1.137 local terms energy: -78.093962 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -237.338928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.338928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.338928 (E_RNA) where: Base-Base interactions energy: -160.764 where: short stacking energy: -63.743 Base-Backbone interact. energy: -0.104 local terms energy: -76.470980 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -17.328 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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -243.686858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.686858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.686858 (E_RNA) where: Base-Base interactions energy: -172.316 where: short stacking energy: -64.785 Base-Backbone interact. energy: 0.249 local terms energy: -71.619758 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -219.909994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.909994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.909994 (E_RNA) where: Base-Base interactions energy: -150.395 where: short stacking energy: -58.400 Base-Backbone interact. energy: -0.336 local terms energy: -69.179797 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -71.052671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.052671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.052671 (E_RNA) where: Base-Base interactions energy: -18.148 where: short stacking energy: -15.240 Base-Backbone interact. energy: 0.188 local terms energy: -53.092110 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -276.678954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.678954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.678954 (E_RNA) where: Base-Base interactions energy: -193.618 where: short stacking energy: -72.718 Base-Backbone interact. energy: -0.039 local terms energy: -83.022104 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -265.369407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.369407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.369407 (E_RNA) where: Base-Base interactions energy: -186.657 where: short stacking energy: -73.889 Base-Backbone interact. energy: -0.073 local terms energy: -78.638933 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -248.632292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.632292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.632292 (E_RNA) where: Base-Base interactions energy: -167.792 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.004 local terms energy: -80.836151 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -260.952375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.952375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.952375 (E_RNA) where: Base-Base interactions energy: -187.109 where: short stacking energy: -73.938 Base-Backbone interact. energy: -0.012 local terms energy: -73.830800 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -10.257 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -236.066338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.066338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.066338 (E_RNA) where: Base-Base interactions energy: -164.537 where: short stacking energy: -72.979 Base-Backbone interact. energy: 0.644 local terms energy: -72.173549 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -235.235652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.235652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.235652 (E_RNA) where: Base-Base interactions energy: -159.175 where: short stacking energy: -66.763 Base-Backbone interact. energy: -0.115 local terms energy: -75.945437 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -20.455 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -239.792488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.792488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.792488 (E_RNA) where: Base-Base interactions energy: -168.661 where: short stacking energy: -61.298 Base-Backbone interact. energy: -0.178 local terms energy: -70.952885 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -17.823 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: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -248.864444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.864444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.864444 (E_RNA) where: Base-Base interactions energy: -170.171 where: short stacking energy: -60.812 Base-Backbone interact. energy: -0.118 local terms energy: -78.575506 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -19.558 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: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -170.900415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.900415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.900415 (E_RNA) where: Base-Base interactions energy: -117.091 where: short stacking energy: -45.000 Base-Backbone interact. energy: -0.220 local terms energy: -53.590048 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -72.561153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.561153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.561153 (E_RNA) where: Base-Base interactions energy: -26.647 where: short stacking energy: -22.815 Base-Backbone interact. energy: -0.175 local terms energy: -45.739510 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -272.509616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.509616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.509616 (E_RNA) where: Base-Base interactions energy: -193.636 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.017 local terms energy: -78.856781 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -270.719891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.719891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.719891 (E_RNA) where: Base-Base interactions energy: -185.921 where: short stacking energy: -76.113 Base-Backbone interact. energy: -0.107 local terms energy: -84.692121 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -24.257 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -269.600409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.600409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.600409 (E_RNA) where: Base-Base interactions energy: -181.773 where: short stacking energy: -69.996 Base-Backbone interact. energy: 0.346 local terms energy: -88.173361 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -247.193749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.193749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.193749 (E_RNA) where: Base-Base interactions energy: -170.452 where: short stacking energy: -65.776 Base-Backbone interact. energy: -0.489 local terms energy: -76.252941 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -253.115150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.115150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.115150 (E_RNA) where: Base-Base interactions energy: -180.460 where: short stacking energy: -71.266 Base-Backbone interact. energy: -0.100 local terms energy: -72.554614 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -20.271 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: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -253.952149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.952149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.952149 (E_RNA) where: Base-Base interactions energy: -172.056 where: short stacking energy: -70.040 Base-Backbone interact. energy: -0.035 local terms energy: -81.861045 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -224.121849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.121849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.121849 (E_RNA) where: Base-Base interactions energy: -152.684 where: short stacking energy: -60.963 Base-Backbone interact. energy: -1.671 local terms energy: -69.766699 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -230.986613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.986613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.986613 (E_RNA) where: Base-Base interactions energy: -164.998 where: short stacking energy: -56.292 Base-Backbone interact. energy: -0.235 local terms energy: -65.753523 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -192.737256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.737256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.737256 (E_RNA) where: Base-Base interactions energy: -136.401 where: short stacking energy: -51.643 Base-Backbone interact. energy: 0.009 local terms energy: -56.345266 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -10.601 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -3.837 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -87.347209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.347209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.347209 (E_RNA) where: Base-Base interactions energy: -38.696 where: short stacking energy: -17.751 Base-Backbone interact. energy: -0.286 local terms energy: -48.364533 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: 0.291 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: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -268.404663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.404663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.404663 (E_RNA) where: Base-Base interactions energy: -189.069 where: short stacking energy: -72.927 Base-Backbone interact. energy: -0.183 local terms energy: -79.153506 where: bonds (distance) C4'-P energy: -9.046 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -266.692559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.692559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.692559 (E_RNA) where: Base-Base interactions energy: -183.961 where: short stacking energy: -78.320 Base-Backbone interact. energy: -0.413 local terms energy: -82.318980 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -259.054974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.054974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.054974 (E_RNA) where: Base-Base interactions energy: -175.135 where: short stacking energy: -69.710 Base-Backbone interact. energy: -0.345 local terms energy: -83.574055 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -21.846 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -255.988365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.988365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.988365 (E_RNA) where: Base-Base interactions energy: -179.240 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.078 local terms energy: -76.670729 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -246.188468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.188468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.188468 (E_RNA) where: Base-Base interactions energy: -176.677 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.645 local terms energy: -68.866291 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -243.219729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.219729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.219729 (E_RNA) where: Base-Base interactions energy: -163.689 where: short stacking energy: -64.375 Base-Backbone interact. energy: -0.032 local terms energy: -79.499365 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -22.326 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: 393 Temperature: 1.200000 Total energy: -241.195853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.195853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.195853 (E_RNA) where: Base-Base interactions energy: -164.350 where: short stacking energy: -72.669 Base-Backbone interact. energy: -0.007 local terms energy: -76.839053 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -213.193326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.193326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.193326 (E_RNA) where: Base-Base interactions energy: -140.934 where: short stacking energy: -49.902 Base-Backbone interact. energy: -0.137 local terms energy: -72.121500 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -212.815818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.815818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.815818 (E_RNA) where: Base-Base interactions energy: -146.142 where: short stacking energy: -60.624 Base-Backbone interact. energy: -0.201 local terms energy: -66.472327 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -16.939 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -94.157079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.157079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.157079 (E_RNA) where: Base-Base interactions energy: -40.228 where: short stacking energy: -21.926 Base-Backbone interact. energy: -0.291 local terms energy: -53.638094 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -10.699 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -270.067683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.067683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.067683 (E_RNA) where: Base-Base interactions energy: -189.984 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.000 local terms energy: -80.083352 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -11.841 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: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -270.434776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.434776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.434776 (E_RNA) where: Base-Base interactions energy: -189.338 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.084 local terms energy: -81.012244 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -22.489 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -268.049066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.049066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.049066 (E_RNA) where: Base-Base interactions energy: -187.144 where: short stacking energy: -74.099 Base-Backbone interact. energy: -0.082 local terms energy: -80.823329 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -24.011 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: 394 Temperature: 1.050000 Total energy: -255.783006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.783006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.783006 (E_RNA) where: Base-Base interactions energy: -180.743 where: short stacking energy: -73.247 Base-Backbone interact. energy: -0.305 local terms energy: -74.734944 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -251.918317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.918317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.918317 (E_RNA) where: Base-Base interactions energy: -175.803 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.114 local terms energy: -76.000427 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -252.316024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.316024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.316024 (E_RNA) where: Base-Base interactions energy: -173.952 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.002 local terms energy: -78.362170 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -20.451 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: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -228.565732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.565732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.565732 (E_RNA) where: Base-Base interactions energy: -153.627 where: short stacking energy: -60.562 Base-Backbone interact. energy: -0.002 local terms energy: -74.936761 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -218.481810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.481810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.481810 (E_RNA) where: Base-Base interactions energy: -146.312 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.559 local terms energy: -71.611034 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -206.157140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.157140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.157140 (E_RNA) where: Base-Base interactions energy: -136.802 where: short stacking energy: -52.683 Base-Backbone interact. energy: -0.071 local terms energy: -69.284294 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -84.536742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.536742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.536742 (E_RNA) where: Base-Base interactions energy: -31.170 where: short stacking energy: -22.624 Base-Backbone interact. energy: -0.161 local terms energy: -53.205682 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -6.683 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: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -264.707122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.707122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.707122 (E_RNA) where: Base-Base interactions energy: -181.081 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.098 local terms energy: -83.528075 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -270.707983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.707983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.707983 (E_RNA) where: Base-Base interactions energy: -186.210 where: short stacking energy: -75.330 Base-Backbone interact. energy: -0.095 local terms energy: -84.402688 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -268.592856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.592856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.592856 (E_RNA) where: Base-Base interactions energy: -187.753 where: short stacking energy: -77.356 Base-Backbone interact. energy: -0.092 local terms energy: -80.747874 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -262.285223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.285223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.285223 (E_RNA) where: Base-Base interactions energy: -181.721 where: short stacking energy: -71.404 Base-Backbone interact. energy: -0.036 local terms energy: -80.528705 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -249.696425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.696425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.696425 (E_RNA) where: Base-Base interactions energy: -177.016 where: short stacking energy: -67.989 Base-Backbone interact. energy: -0.005 local terms energy: -72.675176 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -22.493 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: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -243.868110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.868110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.868110 (E_RNA) where: Base-Base interactions energy: -175.778 where: short stacking energy: -63.362 Base-Backbone interact. energy: -0.140 local terms energy: -67.950086 where: bonds (distance) C4'-P energy: -9.303 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -16.821 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: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -244.379901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.379901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.379901 (E_RNA) where: Base-Base interactions energy: -174.552 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.100 local terms energy: -69.728596 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -237.637315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.637315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.637315 (E_RNA) where: Base-Base interactions energy: -168.700 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.074 local terms energy: -68.862543 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -216.033683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.033683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.033683 (E_RNA) where: Base-Base interactions energy: -143.782 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.042 local terms energy: -72.209752 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -90.747155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.747155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.747155 (E_RNA) where: Base-Base interactions energy: -40.968 where: short stacking energy: -30.607 Base-Backbone interact. energy: -0.151 local terms energy: -49.628612 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -276.912048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.912048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.912048 (E_RNA) where: Base-Base interactions energy: -185.181 where: short stacking energy: -76.009 Base-Backbone interact. energy: -0.009 local terms energy: -91.722097 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -263.727551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.727551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.727551 (E_RNA) where: Base-Base interactions energy: -184.136 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.102 local terms energy: -79.489643 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -264.049759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.049759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.049759 (E_RNA) where: Base-Base interactions energy: -185.408 where: short stacking energy: -73.079 Base-Backbone interact. energy: -0.055 local terms energy: -78.586790 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -257.536494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.536494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.536494 (E_RNA) where: Base-Base interactions energy: -182.540 where: short stacking energy: -70.243 Base-Backbone interact. energy: -0.234 local terms energy: -74.762030 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -255.277710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.277710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.277710 (E_RNA) where: Base-Base interactions energy: -181.259 where: short stacking energy: -67.518 Base-Backbone interact. energy: 0.118 local terms energy: -74.137016 where: bonds (distance) C4'-P energy: -9.129 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -245.560125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.560125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.560125 (E_RNA) where: Base-Base interactions energy: -170.612 where: short stacking energy: -70.899 Base-Backbone interact. energy: -0.079 local terms energy: -74.869436 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -23.633 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -250.729876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.729876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.729876 (E_RNA) where: Base-Base interactions energy: -174.568 where: short stacking energy: -68.994 Base-Backbone interact. energy: -0.002 local terms energy: -76.159965 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -235.204845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.204845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.204845 (E_RNA) where: Base-Base interactions energy: -167.883 where: short stacking energy: -65.778 Base-Backbone interact. energy: 0.775 local terms energy: -68.097073 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -189.391169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.391169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.391169 (E_RNA) where: Base-Base interactions energy: -132.109 where: short stacking energy: -55.413 Base-Backbone interact. energy: -0.703 local terms energy: -56.579107 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -10.604 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -13.534 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: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -70.392744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.392744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.392744 (E_RNA) where: Base-Base interactions energy: -15.626 where: short stacking energy: -11.987 Base-Backbone interact. energy: -0.459 local terms energy: -54.307396 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -273.258579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.258579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.258579 (E_RNA) where: Base-Base interactions energy: -192.234 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.258 local terms energy: -80.766284 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -23.758 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: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -261.176373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.176373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.176373 (E_RNA) where: Base-Base interactions energy: -180.702 where: short stacking energy: -75.418 Base-Backbone interact. energy: -0.003 local terms energy: -80.470872 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -260.981336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.981336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.981336 (E_RNA) where: Base-Base interactions energy: -183.413 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.054 local terms energy: -77.514199 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -266.352128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.352128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.352128 (E_RNA) where: Base-Base interactions energy: -186.653 where: short stacking energy: -75.248 Base-Backbone interact. energy: -0.385 local terms energy: -79.314085 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.047 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -260.926296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.926296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.926296 (E_RNA) where: Base-Base interactions energy: -174.564 where: short stacking energy: -71.330 Base-Backbone interact. energy: -0.162 local terms energy: -86.199970 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -248.396207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.396207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.396207 (E_RNA) where: Base-Base interactions energy: -171.497 where: short stacking energy: -64.814 Base-Backbone interact. energy: -0.003 local terms energy: -76.896159 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -20.835 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -245.984725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.984725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.984725 (E_RNA) where: Base-Base interactions energy: -170.589 where: short stacking energy: -66.192 Base-Backbone interact. energy: -0.126 local terms energy: -75.269660 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -233.865137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.865137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.865137 (E_RNA) where: Base-Base interactions energy: -158.175 where: short stacking energy: -61.356 Base-Backbone interact. energy: -0.102 local terms energy: -75.588625 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -194.023575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.023575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.023575 (E_RNA) where: Base-Base interactions energy: -135.174 where: short stacking energy: -53.688 Base-Backbone interact. energy: -0.017 local terms energy: -58.832636 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -77.667522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.667522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.667522 (E_RNA) where: Base-Base interactions energy: -29.701 where: short stacking energy: -29.701 Base-Backbone interact. energy: -0.048 local terms energy: -47.918610 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -3.374 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -267.663738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.663738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.663738 (E_RNA) where: Base-Base interactions energy: -182.820 where: short stacking energy: -73.675 Base-Backbone interact. energy: -0.413 local terms energy: -84.430573 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -267.391045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.391045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.391045 (E_RNA) where: Base-Base interactions energy: -185.293 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.109 local terms energy: -81.989299 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -258.718921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.718921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.718921 (E_RNA) where: Base-Base interactions energy: -178.127 where: short stacking energy: -70.902 Base-Backbone interact. energy: -0.031 local terms energy: -80.559967 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -20.403 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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -257.943198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.943198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.943198 (E_RNA) where: Base-Base interactions energy: -182.986 where: short stacking energy: -76.500 Base-Backbone interact. energy: -0.041 local terms energy: -74.916148 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -19.310 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -256.742271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.742271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.742271 (E_RNA) where: Base-Base interactions energy: -173.264 where: short stacking energy: -71.420 Base-Backbone interact. energy: -0.005 local terms energy: -83.473232 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -247.924029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.924029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.924029 (E_RNA) where: Base-Base interactions energy: -176.940 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.001 local terms energy: -70.983848 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -236.465526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.465526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.465526 (E_RNA) where: Base-Base interactions energy: -158.977 where: short stacking energy: -65.631 Base-Backbone interact. energy: 1.696 local terms energy: -79.183959 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -22.574 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: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -220.031722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.031722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.031722 (E_RNA) where: Base-Base interactions energy: -156.342 where: short stacking energy: -62.281 Base-Backbone interact. energy: -0.082 local terms energy: -63.607172 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -229.329841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.329841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.329841 (E_RNA) where: Base-Base interactions energy: -149.985 where: short stacking energy: -57.887 Base-Backbone interact. energy: -0.005 local terms energy: -79.339556 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -83.917122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.917122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.917122 (E_RNA) where: Base-Base interactions energy: -30.706 where: short stacking energy: -30.706 Base-Backbone interact. energy: -0.060 local terms energy: -53.150400 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -268.962601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.962601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.962601 (E_RNA) where: Base-Base interactions energy: -190.477 where: short stacking energy: -78.143 Base-Backbone interact. energy: -0.023 local terms energy: -78.463264 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -264.112541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.112541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.112541 (E_RNA) where: Base-Base interactions energy: -184.062 where: short stacking energy: -71.365 Base-Backbone interact. energy: -0.051 local terms energy: -80.000109 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -20.672 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: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -263.503900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.503900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.503900 (E_RNA) where: Base-Base interactions energy: -188.393 where: short stacking energy: -74.504 Base-Backbone interact. energy: -0.006 local terms energy: -75.104354 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -8.284 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: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -258.562694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.562694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.562694 (E_RNA) where: Base-Base interactions energy: -182.988 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.002 local terms energy: -75.573208 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -7.048 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -255.981611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.981611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.981611 (E_RNA) where: Base-Base interactions energy: -178.418 where: short stacking energy: -70.974 Base-Backbone interact. energy: 0.299 local terms energy: -77.862770 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -252.689448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.689448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.689448 (E_RNA) where: Base-Base interactions energy: -173.244 where: short stacking energy: -73.022 Base-Backbone interact. energy: -0.153 local terms energy: -79.292713 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -244.620637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.620637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.620637 (E_RNA) where: Base-Base interactions energy: -172.543 where: short stacking energy: -66.686 Base-Backbone interact. energy: -0.409 local terms energy: -71.668908 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -20.914 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -241.288592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.288592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.288592 (E_RNA) where: Base-Base interactions energy: -174.003 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.004 local terms energy: -67.282416 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -0.709 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -221.463573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.463573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.463573 (E_RNA) where: Base-Base interactions energy: -166.190 where: short stacking energy: -68.113 Base-Backbone interact. energy: -0.028 local terms energy: -55.245435 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -7.217 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -17.378 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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -74.095476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.095476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.095476 (E_RNA) where: Base-Base interactions energy: -22.725 where: short stacking energy: -18.697 Base-Backbone interact. energy: 0.337 local terms energy: -51.707590 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: 2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -270.482242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.482242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.482242 (E_RNA) where: Base-Base interactions energy: -184.997 where: short stacking energy: -74.403 Base-Backbone interact. energy: -0.415 local terms energy: -85.071149 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -11.869 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: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -266.984847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.984847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.984847 (E_RNA) where: Base-Base interactions energy: -183.683 where: short stacking energy: -72.415 Base-Backbone interact. energy: -0.032 local terms energy: -83.269558 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -262.408723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.408723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.408723 (E_RNA) where: Base-Base interactions energy: -181.777 where: short stacking energy: -78.108 Base-Backbone interact. energy: -0.005 local terms energy: -80.626055 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -260.526731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.526731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.526731 (E_RNA) where: Base-Base interactions energy: -188.414 where: short stacking energy: -75.573 Base-Backbone interact. energy: -0.311 local terms energy: -71.801975 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -20.839 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -254.714205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.714205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.714205 (E_RNA) where: Base-Base interactions energy: -177.147 where: short stacking energy: -67.926 Base-Backbone interact. energy: -0.006 local terms energy: -77.560597 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -9.379 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -252.802633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.802633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.802633 (E_RNA) where: Base-Base interactions energy: -177.026 where: short stacking energy: -69.039 Base-Backbone interact. energy: -0.001 local terms energy: -75.775539 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -250.244923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.244923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.244923 (E_RNA) where: Base-Base interactions energy: -179.350 where: short stacking energy: -71.233 Base-Backbone interact. energy: -0.038 local terms energy: -70.856706 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -233.163317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.163317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.163317 (E_RNA) where: Base-Base interactions energy: -161.549 where: short stacking energy: -57.777 Base-Backbone interact. energy: -0.358 local terms energy: -71.256053 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -19.805 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -215.213617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.213617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.213617 (E_RNA) where: Base-Base interactions energy: -146.459 where: short stacking energy: -54.765 Base-Backbone interact. energy: -0.002 local terms energy: -68.752139 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -72.064052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.064052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.064052 (E_RNA) where: Base-Base interactions energy: -25.964 where: short stacking energy: -19.593 Base-Backbone interact. energy: 0.789 local terms energy: -46.889038 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -9.494 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -268.223608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.223608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.223608 (E_RNA) where: Base-Base interactions energy: -187.632 where: short stacking energy: -74.708 Base-Backbone interact. energy: -0.003 local terms energy: -80.588264 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -269.770736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.770736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.770736 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.128 local terms energy: -79.052938 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -23.585 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -267.638058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.638058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.638058 (E_RNA) where: Base-Base interactions energy: -186.353 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.099 local terms energy: -81.185297 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -265.909315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.909315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.909315 (E_RNA) where: Base-Base interactions energy: -184.788 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.001 local terms energy: -81.120481 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -239.718234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.718234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.718234 (E_RNA) where: Base-Base interactions energy: -164.615 where: short stacking energy: -62.438 Base-Backbone interact. energy: 0.982 local terms energy: -76.084443 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -250.376176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.376176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.376176 (E_RNA) where: Base-Base interactions energy: -177.255 where: short stacking energy: -74.973 Base-Backbone interact. energy: 0.831 local terms energy: -73.952567 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -235.354625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.354625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.354625 (E_RNA) where: Base-Base interactions energy: -161.543 where: short stacking energy: -62.000 Base-Backbone interact. energy: -0.198 local terms energy: -73.613769 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -228.078159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.078159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.078159 (E_RNA) where: Base-Base interactions energy: -151.344 where: short stacking energy: -54.949 Base-Backbone interact. energy: -0.075 local terms energy: -76.658668 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -227.038385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.038385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.038385 (E_RNA) where: Base-Base interactions energy: -163.855 where: short stacking energy: -57.865 Base-Backbone interact. energy: -0.099 local terms energy: -63.084260 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -71.782417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.782417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.782417 (E_RNA) where: Base-Base interactions energy: -23.628 where: short stacking energy: -19.740 Base-Backbone interact. energy: -0.192 local terms energy: -47.962500 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: 4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -269.760919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.760919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.760919 (E_RNA) where: Base-Base interactions energy: -189.213 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.135 local terms energy: -80.412622 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -23.560 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: 402 Temperature: 0.950000 Total energy: -267.807591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.807591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.807591 (E_RNA) where: Base-Base interactions energy: -180.478 where: short stacking energy: -70.427 Base-Backbone interact. energy: -0.095 local terms energy: -87.234745 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -259.474718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.474718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.474718 (E_RNA) where: Base-Base interactions energy: -178.012 where: short stacking energy: -73.907 Base-Backbone interact. energy: -0.041 local terms energy: -81.422049 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -14.175 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: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -259.771902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.771902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.771902 (E_RNA) where: Base-Base interactions energy: -178.438 where: short stacking energy: -74.552 Base-Backbone interact. energy: -0.258 local terms energy: -81.075705 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -252.034529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.034529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.034529 (E_RNA) where: Base-Base interactions energy: -179.416 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.359 local terms energy: -72.260350 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -7.806 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -240.412032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.412032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.412032 (E_RNA) where: Base-Base interactions energy: -172.955 where: short stacking energy: -67.817 Base-Backbone interact. energy: -0.717 local terms energy: -66.740912 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -232.887907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.887907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.887907 (E_RNA) where: Base-Base interactions energy: -153.109 where: short stacking energy: -65.146 Base-Backbone interact. energy: -0.007 local terms energy: -79.771423 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -214.944552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.944552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.944552 (E_RNA) where: Base-Base interactions energy: -144.090 where: short stacking energy: -67.855 Base-Backbone interact. energy: 0.023 local terms energy: -70.877545 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -245.204561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.204561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.204561 (E_RNA) where: Base-Base interactions energy: -166.107 where: short stacking energy: -69.532 Base-Backbone interact. energy: -0.162 local terms energy: -78.934946 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -83.352359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.352359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.352359 (E_RNA) where: Base-Base interactions energy: -39.111 where: short stacking energy: -18.990 Base-Backbone interact. energy: -0.125 local terms energy: -44.116387 where: bonds (distance) C4'-P energy: -8.425 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -11.359 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -266.948489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.948489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.948489 (E_RNA) where: Base-Base interactions energy: -184.457 where: short stacking energy: -72.803 Base-Backbone interact. energy: -0.083 local terms energy: -82.408996 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -266.389038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.389038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.389038 (E_RNA) where: Base-Base interactions energy: -180.070 where: short stacking energy: -71.820 Base-Backbone interact. energy: -0.011 local terms energy: -86.307675 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -22.977 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: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -265.153772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.153772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.153772 (E_RNA) where: Base-Base interactions energy: -183.159 where: short stacking energy: -75.363 Base-Backbone interact. energy: -0.000 local terms energy: -81.994756 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -261.643702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.643702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.643702 (E_RNA) where: Base-Base interactions energy: -184.765 where: short stacking energy: -71.079 Base-Backbone interact. energy: -0.011 local terms energy: -76.867663 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -257.401370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.401370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.401370 (E_RNA) where: Base-Base interactions energy: -176.437 where: short stacking energy: -66.341 Base-Backbone interact. energy: -0.124 local terms energy: -80.840456 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -245.909619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.909619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.909619 (E_RNA) where: Base-Base interactions energy: -171.561 where: short stacking energy: -65.301 Base-Backbone interact. energy: -1.183 local terms energy: -73.166041 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -9.484 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -248.455819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.455819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.455819 (E_RNA) where: Base-Base interactions energy: -171.071 where: short stacking energy: -72.747 Base-Backbone interact. energy: -0.013 local terms energy: -77.372590 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -241.120699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.120699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.120699 (E_RNA) where: Base-Base interactions energy: -166.424 where: short stacking energy: -66.412 Base-Backbone interact. energy: -0.001 local terms energy: -74.695689 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -250.881614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.881614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.881614 (E_RNA) where: Base-Base interactions energy: -174.479 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.005 local terms energy: -76.397850 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -73.470297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.470297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.470297 (E_RNA) where: Base-Base interactions energy: -24.840 where: short stacking energy: -19.187 Base-Backbone interact. energy: -0.812 local terms energy: -47.818269 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: 2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -265.413257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.413257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.413257 (E_RNA) where: Base-Base interactions energy: -186.829 where: short stacking energy: -75.533 Base-Backbone interact. energy: -0.127 local terms energy: -78.456714 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -11.090 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: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -262.845364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.845364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.845364 (E_RNA) where: Base-Base interactions energy: -188.247 where: short stacking energy: -71.664 Base-Backbone interact. energy: -0.050 local terms energy: -74.548233 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -267.999238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.999238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.999238 (E_RNA) where: Base-Base interactions energy: -180.950 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.512 local terms energy: -86.536920 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -20.721 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -258.033621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.033621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.033621 (E_RNA) where: Base-Base interactions energy: -180.376 where: short stacking energy: -73.666 Base-Backbone interact. energy: -0.002 local terms energy: -77.655562 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -10.658 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -261.884302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.884302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.884302 (E_RNA) where: Base-Base interactions energy: -179.746 where: short stacking energy: -71.108 Base-Backbone interact. energy: -0.087 local terms energy: -82.051848 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -255.079457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.079457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.079457 (E_RNA) where: Base-Base interactions energy: -175.622 where: short stacking energy: -66.008 Base-Backbone interact. energy: -0.005 local terms energy: -79.452332 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -20.571 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: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -217.312770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.312770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.312770 (E_RNA) where: Base-Base interactions energy: -149.398 where: short stacking energy: -58.616 Base-Backbone interact. energy: 0.317 local terms energy: -68.231909 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -216.666919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.666919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.666919 (E_RNA) where: Base-Base interactions energy: -143.280 where: short stacking energy: -50.459 Base-Backbone interact. energy: -0.356 local terms energy: -73.030909 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -238.713227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.713227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.713227 (E_RNA) where: Base-Base interactions energy: -168.582 where: short stacking energy: -65.218 Base-Backbone interact. energy: -0.008 local terms energy: -70.123530 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -65.031387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.031387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.031387 (E_RNA) where: Base-Base interactions energy: -29.124 where: short stacking energy: -20.527 Base-Backbone interact. energy: -0.162 local terms energy: -35.744973 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -1.684 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: 2.684 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: 405 Temperature: 0.900000 Total energy: -266.067935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.067935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.067935 (E_RNA) where: Base-Base interactions energy: -187.312 where: short stacking energy: -74.876 Base-Backbone interact. energy: -0.057 local terms energy: -78.698681 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -265.265616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.265616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.265616 (E_RNA) where: Base-Base interactions energy: -179.545 where: short stacking energy: -65.282 Base-Backbone interact. energy: -0.003 local terms energy: -85.717992 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -21.327 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: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -261.065152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.065152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.065152 (E_RNA) where: Base-Base interactions energy: -178.719 where: short stacking energy: -68.537 Base-Backbone interact. energy: -0.006 local terms energy: -82.340308 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -254.520028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.520028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.520028 (E_RNA) where: Base-Base interactions energy: -178.683 where: short stacking energy: -67.663 Base-Backbone interact. energy: -0.100 local terms energy: -75.737363 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -252.492807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.492807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.492807 (E_RNA) where: Base-Base interactions energy: -171.204 where: short stacking energy: -74.241 Base-Backbone interact. energy: -0.041 local terms energy: -81.247087 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -249.245735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.245735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.245735 (E_RNA) where: Base-Base interactions energy: -168.765 where: short stacking energy: -67.833 Base-Backbone interact. energy: -0.002 local terms energy: -80.478505 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -21.775 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -231.846193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.846193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.846193 (E_RNA) where: Base-Base interactions energy: -163.694 where: short stacking energy: -65.871 Base-Backbone interact. energy: -0.053 local terms energy: -68.099414 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -18.547 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: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -235.160085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.160085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.160085 (E_RNA) where: Base-Base interactions energy: -162.721 where: short stacking energy: -63.377 Base-Backbone interact. energy: -0.188 local terms energy: -72.251588 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -173.256562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.256562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.256562 (E_RNA) where: Base-Base interactions energy: -114.867 where: short stacking energy: -50.218 Base-Backbone interact. energy: -0.004 local terms energy: -58.385477 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -9.316 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -16.547 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -74.225377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.225377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.225377 (E_RNA) where: Base-Base interactions energy: -31.620 where: short stacking energy: -19.782 Base-Backbone interact. energy: -0.366 local terms energy: -42.239628 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: 4.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -272.966411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.966411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.966411 (E_RNA) where: Base-Base interactions energy: -191.247 where: short stacking energy: -75.542 Base-Backbone interact. energy: -0.053 local terms energy: -81.666016 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -9.455 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -264.552396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.552396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.552396 (E_RNA) where: Base-Base interactions energy: -191.764 where: short stacking energy: -76.675 Base-Backbone interact. energy: -0.064 local terms energy: -72.723980 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -256.923930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.923930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.923930 (E_RNA) where: Base-Base interactions energy: -182.208 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.010 local terms energy: -74.706423 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -255.629214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.629214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.629214 (E_RNA) where: Base-Base interactions energy: -174.686 where: short stacking energy: -70.980 Base-Backbone interact. energy: -0.002 local terms energy: -80.941461 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -20.744 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -246.476886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.476886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.476886 (E_RNA) where: Base-Base interactions energy: -167.710 where: short stacking energy: -68.377 Base-Backbone interact. energy: 0.309 local terms energy: -79.076236 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -233.311075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.311075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.311075 (E_RNA) where: Base-Base interactions energy: -158.646 where: short stacking energy: -65.145 Base-Backbone interact. energy: -0.018 local terms energy: -74.646605 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -254.239465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.239465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.239465 (E_RNA) where: Base-Base interactions energy: -181.727 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.097 local terms energy: -72.414970 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -206.140912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.140912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.140912 (E_RNA) where: Base-Base interactions energy: -144.202 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.082 local terms energy: -61.857060 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -1.007 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -176.072594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.072594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.072594 (E_RNA) where: Base-Base interactions energy: -112.099 where: short stacking energy: -42.706 Base-Backbone interact. energy: -0.255 local terms energy: -63.718175 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -78.919429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.919429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.919429 (E_RNA) where: Base-Base interactions energy: -35.610 where: short stacking energy: -19.192 Base-Backbone interact. energy: -0.140 local terms energy: -43.169654 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: 1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -269.888205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.888205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.888205 (E_RNA) where: Base-Base interactions energy: -188.243 where: short stacking energy: -74.587 Base-Backbone interact. energy: -0.104 local terms energy: -81.541065 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -268.159258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.159258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.159258 (E_RNA) where: Base-Base interactions energy: -184.242 where: short stacking energy: -77.384 Base-Backbone interact. energy: -0.034 local terms energy: -83.883951 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -261.686919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.686919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.686919 (E_RNA) where: Base-Base interactions energy: -176.612 where: short stacking energy: -68.811 Base-Backbone interact. energy: -0.057 local terms energy: -85.018087 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -19.429 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -260.898745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.898745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.898745 (E_RNA) where: Base-Base interactions energy: -182.498 where: short stacking energy: -66.672 Base-Backbone interact. energy: -0.001 local terms energy: -78.400397 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -256.180816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.180816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.180816 (E_RNA) where: Base-Base interactions energy: -188.076 where: short stacking energy: -78.096 Base-Backbone interact. energy: 0.673 local terms energy: -68.778355 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -21.800 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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -243.545719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.545719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.545719 (E_RNA) where: Base-Base interactions energy: -179.929 where: short stacking energy: -72.843 Base-Backbone interact. energy: 3.471 local terms energy: -67.088409 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -237.717032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.717032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.717032 (E_RNA) where: Base-Base interactions energy: -164.165 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.011 local terms energy: -73.540811 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -214.935056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.935056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.935056 (E_RNA) where: Base-Base interactions energy: -144.878 where: short stacking energy: -58.128 Base-Backbone interact. energy: -0.018 local terms energy: -70.039626 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -223.479868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.479868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.479868 (E_RNA) where: Base-Base interactions energy: -150.667 where: short stacking energy: -60.229 Base-Backbone interact. energy: -0.220 local terms energy: -72.592790 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -78.207494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.207494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.207494 (E_RNA) where: Base-Base interactions energy: -21.955 where: short stacking energy: -14.927 Base-Backbone interact. energy: -0.236 local terms energy: -56.016369 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -268.231359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.231359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.231359 (E_RNA) where: Base-Base interactions energy: -186.602 where: short stacking energy: -75.505 Base-Backbone interact. energy: -0.107 local terms energy: -81.522723 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -268.367921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.367921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.367921 (E_RNA) where: Base-Base interactions energy: -181.822 where: short stacking energy: -69.207 Base-Backbone interact. energy: -0.272 local terms energy: -86.274220 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -23.047 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -265.545678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.545678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.545678 (E_RNA) where: Base-Base interactions energy: -183.808 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.052 local terms energy: -81.685734 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -245.582767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.582767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.582767 (E_RNA) where: Base-Base interactions energy: -177.450 where: short stacking energy: -71.739 Base-Backbone interact. energy: -0.519 local terms energy: -67.613781 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -248.827547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.827547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.827547 (E_RNA) where: Base-Base interactions energy: -167.872 where: short stacking energy: -67.281 Base-Backbone interact. energy: -0.007 local terms energy: -80.948658 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -20.918 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -236.410191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.410191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.410191 (E_RNA) where: Base-Base interactions energy: -171.277 where: short stacking energy: -61.665 Base-Backbone interact. energy: -0.388 local terms energy: -64.745017 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -246.766198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.766198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.766198 (E_RNA) where: Base-Base interactions energy: -168.914 where: short stacking energy: -73.124 Base-Backbone interact. energy: -0.122 local terms energy: -77.729802 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -231.859132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.859132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.859132 (E_RNA) where: Base-Base interactions energy: -159.018 where: short stacking energy: -63.908 Base-Backbone interact. energy: -0.026 local terms energy: -72.815076 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -210.900070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.900070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.900070 (E_RNA) where: Base-Base interactions energy: -144.693 where: short stacking energy: -57.115 Base-Backbone interact. energy: -0.026 local terms energy: -66.181393 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -14.297 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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -86.303303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.303303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.303303 (E_RNA) where: Base-Base interactions energy: -31.608 where: short stacking energy: -31.608 Base-Backbone interact. energy: 0.969 local terms energy: -55.663885 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -265.302353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.302353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.302353 (E_RNA) where: Base-Base interactions energy: -179.758 where: short stacking energy: -68.347 Base-Backbone interact. energy: -0.619 local terms energy: -84.926121 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -267.511415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.511415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.511415 (E_RNA) where: Base-Base interactions energy: -188.143 where: short stacking energy: -75.636 Base-Backbone interact. energy: -0.030 local terms energy: -79.337797 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -21.921 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: 409 Temperature: 1.000000 Total energy: -261.886537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.886537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.886537 (E_RNA) where: Base-Base interactions energy: -181.970 where: short stacking energy: -70.462 Base-Backbone interact. energy: -0.043 local terms energy: -79.873756 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -256.210452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.210452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.210452 (E_RNA) where: Base-Base interactions energy: -178.861 where: short stacking energy: -69.764 Base-Backbone interact. energy: -0.133 local terms energy: -77.216346 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -243.068177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.068177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.068177 (E_RNA) where: Base-Base interactions energy: -166.034 where: short stacking energy: -66.251 Base-Backbone interact. energy: -0.277 local terms energy: -76.757117 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -251.595501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.595501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.595501 (E_RNA) where: Base-Base interactions energy: -184.610 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.001 local terms energy: -66.984595 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -249.814065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.814065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.814065 (E_RNA) where: Base-Base interactions energy: -177.001 where: short stacking energy: -66.976 Base-Backbone interact. energy: -0.237 local terms energy: -72.575913 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -21.632 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: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -234.867643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.867643 (E_RNA) where: Base-Base interactions energy: -163.522 where: short stacking energy: -71.604 Base-Backbone interact. energy: -0.593 local terms energy: -70.753019 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -211.556595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.556595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.556595 (E_RNA) where: Base-Base interactions energy: -144.109 where: short stacking energy: -52.073 Base-Backbone interact. energy: -0.486 local terms energy: -66.961199 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -83.449718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.449718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.449718 (E_RNA) where: Base-Base interactions energy: -36.084 where: short stacking energy: -27.355 Base-Backbone interact. energy: 1.190 local terms energy: -48.554759 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -8.626 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -269.956085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.956085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.956085 (E_RNA) where: Base-Base interactions energy: -181.514 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.003 local terms energy: -88.439194 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -23.883 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -244.025413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.025413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.025413 (E_RNA) where: Base-Base interactions energy: -165.701 where: short stacking energy: -66.164 Base-Backbone interact. energy: -0.796 local terms energy: -77.528265 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -267.898212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.898212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.898212 (E_RNA) where: Base-Base interactions energy: -184.577 where: short stacking energy: -74.811 Base-Backbone interact. energy: -0.103 local terms energy: -83.218036 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -23.719 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -253.123129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.123129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.123129 (E_RNA) where: Base-Base interactions energy: -179.820 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.007 local terms energy: -73.295695 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -255.483602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.483602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.483602 (E_RNA) where: Base-Base interactions energy: -178.227 where: short stacking energy: -67.677 Base-Backbone interact. energy: -1.170 local terms energy: -76.087375 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -255.489098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.489098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.489098 (E_RNA) where: Base-Base interactions energy: -173.511 where: short stacking energy: -63.898 Base-Backbone interact. energy: -0.040 local terms energy: -81.938941 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -23.753 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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -229.554235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.554235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.554235 (E_RNA) where: Base-Base interactions energy: -160.125 where: short stacking energy: -58.780 Base-Backbone interact. energy: 0.061 local terms energy: -69.490143 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -248.270484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.270484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.270484 (E_RNA) where: Base-Base interactions energy: -175.835 where: short stacking energy: -64.395 Base-Backbone interact. energy: -0.095 local terms energy: -72.340046 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -21.512 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -195.560861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.560861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.560861 (E_RNA) where: Base-Base interactions energy: -131.895 where: short stacking energy: -49.258 Base-Backbone interact. energy: -0.142 local terms energy: -63.523870 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -7.643 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: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -82.335702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.335702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.335702 (E_RNA) where: Base-Base interactions energy: -39.050 where: short stacking energy: -22.156 Base-Backbone interact. energy: -0.200 local terms energy: -43.086342 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -1.575 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -271.500249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.500249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.500249 (E_RNA) where: Base-Base interactions energy: -187.452 where: short stacking energy: -77.611 Base-Backbone interact. energy: -0.064 local terms energy: -83.984757 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -267.712872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.712872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.712872 (E_RNA) where: Base-Base interactions energy: -188.107 where: short stacking energy: -75.768 Base-Backbone interact. energy: -0.003 local terms energy: -79.602575 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -22.745 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: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -263.911566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.911566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.911566 (E_RNA) where: Base-Base interactions energy: -181.582 where: short stacking energy: -70.975 Base-Backbone interact. energy: -0.105 local terms energy: -82.224575 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -257.678422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.678422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.678422 (E_RNA) where: Base-Base interactions energy: -181.198 where: short stacking energy: -73.593 Base-Backbone interact. energy: -0.023 local terms energy: -76.457099 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -256.805965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.805965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.805965 (E_RNA) where: Base-Base interactions energy: -179.640 where: short stacking energy: -70.140 Base-Backbone interact. energy: -0.006 local terms energy: -77.159978 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -247.738862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.738862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.738862 (E_RNA) where: Base-Base interactions energy: -173.692 where: short stacking energy: -72.458 Base-Backbone interact. energy: -0.285 local terms energy: -73.762668 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -20.296 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -236.610251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.610251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.610251 (E_RNA) where: Base-Base interactions energy: -157.444 where: short stacking energy: -57.837 Base-Backbone interact. energy: -0.008 local terms energy: -79.158623 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -203.817950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.817950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.817950 (E_RNA) where: Base-Base interactions energy: -140.239 where: short stacking energy: -54.972 Base-Backbone interact. energy: -0.115 local terms energy: -63.464001 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -223.012693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.012693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.012693 (E_RNA) where: Base-Base interactions energy: -169.579 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.011 local terms energy: -53.423098 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -2.382 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -79.838058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.838058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.838058 (E_RNA) where: Base-Base interactions energy: -31.077 where: short stacking energy: -21.217 Base-Backbone interact. energy: -0.210 local terms energy: -48.551711 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -261.595752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.595752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.595752 (E_RNA) where: Base-Base interactions energy: -181.157 where: short stacking energy: -69.805 Base-Backbone interact. energy: -0.193 local terms energy: -80.246006 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -267.364779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.364779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.364779 (E_RNA) where: Base-Base interactions energy: -179.323 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.078 local terms energy: -87.964151 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -14.091 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -252.508743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.508743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.508743 (E_RNA) where: Base-Base interactions energy: -174.898 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.215 local terms energy: -77.395147 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -17.951 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -257.227964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.227964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.227964 (E_RNA) where: Base-Base interactions energy: -180.418 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.000 local terms energy: -76.809325 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -21.904 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: 412 Temperature: 1.100000 Total energy: -251.776789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.776789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.776789 (E_RNA) where: Base-Base interactions energy: -175.118 where: short stacking energy: -65.493 Base-Backbone interact. energy: -0.075 local terms energy: -76.584197 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -264.149494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.149494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.149494 (E_RNA) where: Base-Base interactions energy: -181.620 where: short stacking energy: -69.735 Base-Backbone interact. energy: -0.100 local terms energy: -82.429216 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -235.755878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.755878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.755878 (E_RNA) where: Base-Base interactions energy: -166.979 where: short stacking energy: -62.736 Base-Backbone interact. energy: 1.999 local terms energy: -70.775766 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -204.773638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.773638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.773638 (E_RNA) where: Base-Base interactions energy: -144.992 where: short stacking energy: -59.408 Base-Backbone interact. energy: 0.214 local terms energy: -59.995608 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -233.241759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.241759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.241759 (E_RNA) where: Base-Base interactions energy: -163.070 where: short stacking energy: -58.827 Base-Backbone interact. energy: 0.562 local terms energy: -70.733792 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -72.013757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.013757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.013757 (E_RNA) where: Base-Base interactions energy: -20.011 where: short stacking energy: -19.823 Base-Backbone interact. energy: -0.005 local terms energy: -51.997959 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -260.417087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.417087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.417087 (E_RNA) where: Base-Base interactions energy: -181.857 where: short stacking energy: -67.836 Base-Backbone interact. energy: -0.102 local terms energy: -78.457757 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -13.254 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -275.219258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.219258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.219258 (E_RNA) where: Base-Base interactions energy: -190.438 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.002 local terms energy: -84.779821 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -20.262 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -258.805817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.805817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.805817 (E_RNA) where: Base-Base interactions energy: -180.558 where: short stacking energy: -68.805 Base-Backbone interact. energy: -0.005 local terms energy: -78.242863 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -24.604 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: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -257.037524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.037524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.037524 (E_RNA) where: Base-Base interactions energy: -178.067 where: short stacking energy: -68.068 Base-Backbone interact. energy: 0.925 local terms energy: -79.895660 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -252.938550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.938550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.938550 (E_RNA) where: Base-Base interactions energy: -168.891 where: short stacking energy: -67.889 Base-Backbone interact. energy: -0.002 local terms energy: -84.045180 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -20.671 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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -250.458052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.458052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.458052 (E_RNA) where: Base-Base interactions energy: -172.881 where: short stacking energy: -70.745 Base-Backbone interact. energy: -0.462 local terms energy: -77.115723 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -240.093916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.093916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.093916 (E_RNA) where: Base-Base interactions energy: -168.672 where: short stacking energy: -64.375 Base-Backbone interact. energy: -0.052 local terms energy: -71.369252 where: bonds (distance) C4'-P energy: -8.938 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -239.506543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.506543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.506543 (E_RNA) where: Base-Base interactions energy: -168.586 where: short stacking energy: -66.872 Base-Backbone interact. energy: -0.242 local terms energy: -70.678804 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -22.188 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: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -153.341851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.341851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.341851 (E_RNA) where: Base-Base interactions energy: -98.775 where: short stacking energy: -38.937 Base-Backbone interact. energy: -0.419 local terms energy: -54.147943 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -7.254 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: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -79.625341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.625341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.625341 (E_RNA) where: Base-Base interactions energy: -28.787 where: short stacking energy: -28.551 Base-Backbone interact. energy: -0.080 local terms energy: -50.758613 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -270.062812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.062812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.062812 (E_RNA) where: Base-Base interactions energy: -189.342 where: short stacking energy: -69.078 Base-Backbone interact. energy: 1.160 local terms energy: -81.880345 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -269.829742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.829742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.829742 (E_RNA) where: Base-Base interactions energy: -182.846 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.001 local terms energy: -86.982355 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -13.932 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -259.946086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.946086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.946086 (E_RNA) where: Base-Base interactions energy: -180.839 where: short stacking energy: -71.374 Base-Backbone interact. energy: -0.079 local terms energy: -79.028822 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -254.464993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.464993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.464993 (E_RNA) where: Base-Base interactions energy: -175.710 where: short stacking energy: -72.419 Base-Backbone interact. energy: -0.077 local terms energy: -78.677702 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -261.210821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.210821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.210821 (E_RNA) where: Base-Base interactions energy: -169.833 where: short stacking energy: -66.416 Base-Backbone interact. energy: -0.025 local terms energy: -91.353570 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -236.330663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.330663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.330663 (E_RNA) where: Base-Base interactions energy: -169.667 where: short stacking energy: -65.843 Base-Backbone interact. energy: -0.016 local terms energy: -66.647651 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -18.479 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: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -241.143637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.143637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.143637 (E_RNA) where: Base-Base interactions energy: -171.985 where: short stacking energy: -69.745 Base-Backbone interact. energy: -0.498 local terms energy: -68.660668 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -18.704 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -206.446435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.446435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.446435 (E_RNA) where: Base-Base interactions energy: -145.019 where: short stacking energy: -58.931 Base-Backbone interact. energy: -0.549 local terms energy: -60.879105 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -9.225 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -77.529525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.529525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.529525 (E_RNA) where: Base-Base interactions energy: -29.379 where: short stacking energy: -26.177 Base-Backbone interact. energy: -0.025 local terms energy: -48.125566 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -142.228320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.228320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.228320 (E_RNA) where: Base-Base interactions energy: -92.301 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.237 local terms energy: -49.690554 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -5.241 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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -269.167825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.167825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.167825 (E_RNA) where: Base-Base interactions energy: -183.475 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.001 local terms energy: -85.691612 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -8.804 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: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -264.580692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.580692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.580692 (E_RNA) where: Base-Base interactions energy: -180.370 where: short stacking energy: -75.074 Base-Backbone interact. energy: -0.001 local terms energy: -84.209971 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -265.296516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.296516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.296516 (E_RNA) where: Base-Base interactions energy: -179.215 where: short stacking energy: -71.231 Base-Backbone interact. energy: -0.064 local terms energy: -86.017171 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -264.144276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.144276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.144276 (E_RNA) where: Base-Base interactions energy: -182.081 where: short stacking energy: -70.271 Base-Backbone interact. energy: -0.499 local terms energy: -81.564065 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -256.769169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.769169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.769169 (E_RNA) where: Base-Base interactions energy: -175.757 where: short stacking energy: -64.393 Base-Backbone interact. energy: -0.216 local terms energy: -80.796288 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -247.772076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.772076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.772076 (E_RNA) where: Base-Base interactions energy: -174.379 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.012 local terms energy: -73.381429 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -18.979 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -212.760357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.760357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.760357 (E_RNA) where: Base-Base interactions energy: -152.328 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.355 local terms energy: -60.076884 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -5.713 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -13.528 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: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -228.367631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.367631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.367631 (E_RNA) where: Base-Base interactions energy: -165.761 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.110 local terms energy: -62.496315 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -83.879136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.879136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.879136 (E_RNA) where: Base-Base interactions energy: -32.346 where: short stacking energy: -31.312 Base-Backbone interact. energy: -0.072 local terms energy: -51.461877 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -171.623328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.623328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.623328 (E_RNA) where: Base-Base interactions energy: -121.792 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.353 local terms energy: -49.478431 where: bonds (distance) C4'-P energy: -7.929 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -8.829 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -269.283134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.283134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.283134 (E_RNA) where: Base-Base interactions energy: -189.065 where: short stacking energy: -77.686 Base-Backbone interact. energy: 0.490 local terms energy: -80.708884 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -262.571647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.571647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.571647 (E_RNA) where: Base-Base interactions energy: -188.510 where: short stacking energy: -71.715 Base-Backbone interact. energy: -0.005 local terms energy: -74.056902 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -19.477 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -261.943603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.943603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.943603 (E_RNA) where: Base-Base interactions energy: -178.263 where: short stacking energy: -69.208 Base-Backbone interact. energy: -0.001 local terms energy: -83.679467 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -21.403 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -264.697470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.697470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.697470 (E_RNA) where: Base-Base interactions energy: -184.311 where: short stacking energy: -71.993 Base-Backbone interact. energy: -0.263 local terms energy: -80.122959 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -249.120993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.120993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.120993 (E_RNA) where: Base-Base interactions energy: -169.276 where: short stacking energy: -62.056 Base-Backbone interact. energy: -0.097 local terms energy: -79.747878 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -241.346384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.346384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.346384 (E_RNA) where: Base-Base interactions energy: -165.760 where: short stacking energy: -67.423 Base-Backbone interact. energy: -0.015 local terms energy: -75.571127 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -242.944520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.944520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.944520 (E_RNA) where: Base-Base interactions energy: -175.188 where: short stacking energy: -69.998 Base-Backbone interact. energy: -0.075 local terms energy: -67.681540 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -193.870245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.870245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.870245 (E_RNA) where: Base-Base interactions energy: -131.709 where: short stacking energy: -60.859 Base-Backbone interact. energy: 0.040 local terms energy: -62.200361 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -14.558 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -217.179207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.179207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.179207 (E_RNA) where: Base-Base interactions energy: -152.938 where: short stacking energy: -57.161 Base-Backbone interact. energy: -0.160 local terms energy: -64.081261 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -6.759 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -81.183760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.183760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.183760 (E_RNA) where: Base-Base interactions energy: -34.418 where: short stacking energy: -26.328 Base-Backbone interact. energy: -0.250 local terms energy: -46.515842 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -3.821 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: 417 Temperature: 0.900000 Total energy: -266.103048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.103048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.103048 (E_RNA) where: Base-Base interactions energy: -182.668 where: short stacking energy: -72.252 Base-Backbone interact. energy: -0.013 local terms energy: -83.422585 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -11.793 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -240.226758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.226758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.226758 (E_RNA) where: Base-Base interactions energy: -167.857 where: short stacking energy: -62.615 Base-Backbone interact. energy: 0.825 local terms energy: -73.194068 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -256.843993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.843993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.843993 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -73.612 Base-Backbone interact. energy: -0.002 local terms energy: -80.170226 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -22.719 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: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -259.028289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.028289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.028289 (E_RNA) where: Base-Base interactions energy: -185.265 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.001 local terms energy: -73.762200 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -246.885261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.885261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.885261 (E_RNA) where: Base-Base interactions energy: -172.190 where: short stacking energy: -65.355 Base-Backbone interact. energy: -0.015 local terms energy: -74.679528 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -244.719465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.719465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.719465 (E_RNA) where: Base-Base interactions energy: -168.680 where: short stacking energy: -61.919 Base-Backbone interact. energy: -0.139 local terms energy: -75.900780 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -223.414923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.414923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.414923 (E_RNA) where: Base-Base interactions energy: -151.427 where: short stacking energy: -56.136 Base-Backbone interact. energy: -0.208 local terms energy: -71.780197 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -221.531720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.531720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.531720 (E_RNA) where: Base-Base interactions energy: -154.642 where: short stacking energy: -59.648 Base-Backbone interact. energy: -0.084 local terms energy: -66.805060 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -17.195 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: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -216.371178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.371178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.371178 (E_RNA) where: Base-Base interactions energy: -141.468 where: short stacking energy: -61.065 Base-Backbone interact. energy: -0.228 local terms energy: -74.675716 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -15.415 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -97.869565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.869565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.869565 (E_RNA) where: Base-Base interactions energy: -42.962 where: short stacking energy: -22.478 Base-Backbone interact. energy: -0.308 local terms energy: -54.599855 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -256.629810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.629810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.629810 (E_RNA) where: Base-Base interactions energy: -176.754 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.000 local terms energy: -79.875513 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -271.410926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.410926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.410926 (E_RNA) where: Base-Base interactions energy: -188.317 where: short stacking energy: -74.925 Base-Backbone interact. energy: -0.370 local terms energy: -82.723699 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -24.267 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: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -263.047502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.047502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.047502 (E_RNA) where: Base-Base interactions energy: -184.976 where: short stacking energy: -72.814 Base-Backbone interact. energy: -0.280 local terms energy: -77.790820 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -256.699502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.699502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.699502 (E_RNA) where: Base-Base interactions energy: -180.405 where: short stacking energy: -69.266 Base-Backbone interact. energy: -0.001 local terms energy: -76.293245 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -244.357657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.357657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.357657 (E_RNA) where: Base-Base interactions energy: -176.086 where: short stacking energy: -65.939 Base-Backbone interact. energy: -0.336 local terms energy: -67.935446 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -18.299 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -229.707400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.707400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.707400 (E_RNA) where: Base-Base interactions energy: -158.407 where: short stacking energy: -64.363 Base-Backbone interact. energy: -0.104 local terms energy: -71.196264 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -18.267 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -229.532561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.532561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.532561 (E_RNA) where: Base-Base interactions energy: -165.061 where: short stacking energy: -65.761 Base-Backbone interact. energy: -0.038 local terms energy: -64.433987 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -205.730251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.730251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.730251 (E_RNA) where: Base-Base interactions energy: -147.923 where: short stacking energy: -65.497 Base-Backbone interact. energy: -0.017 local terms energy: -57.790287 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -3.599 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -16.544 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: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -225.888427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.888427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.888427 (E_RNA) where: Base-Base interactions energy: -163.473 where: short stacking energy: -61.475 Base-Backbone interact. energy: -0.030 local terms energy: -62.385606 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -80.916398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.916398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.916398 (E_RNA) where: Base-Base interactions energy: -29.252 where: short stacking energy: -13.701 Base-Backbone interact. energy: -1.760 local terms energy: -49.904333 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: 5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -270.276771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.276771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.276771 (E_RNA) where: Base-Base interactions energy: -185.633 where: short stacking energy: -74.508 Base-Backbone interact. energy: -0.010 local terms energy: -84.633826 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -266.796656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.796656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.796656 (E_RNA) where: Base-Base interactions energy: -185.426 where: short stacking energy: -73.561 Base-Backbone interact. energy: -0.014 local terms energy: -81.357182 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -19.294 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: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -261.052250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.052250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.052250 (E_RNA) where: Base-Base interactions energy: -181.478 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.237 local terms energy: -79.337120 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -254.394323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.394323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.394323 (E_RNA) where: Base-Base interactions energy: -172.697 where: short stacking energy: -69.806 Base-Backbone interact. energy: -0.001 local terms energy: -81.696322 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -253.993965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.993965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.993965 (E_RNA) where: Base-Base interactions energy: -172.064 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.379 local terms energy: -81.551009 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -236.877763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.877763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.877763 (E_RNA) where: Base-Base interactions energy: -163.082 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.002 local terms energy: -73.793484 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -242.682326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.682326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.682326 (E_RNA) where: Base-Base interactions energy: -169.699 where: short stacking energy: -65.155 Base-Backbone interact. energy: -0.006 local terms energy: -72.977944 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -12.513 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: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -237.893095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.893095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.893095 (E_RNA) where: Base-Base interactions energy: -170.990 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.116 local terms energy: -66.786878 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -18.366 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: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -217.637566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.637566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.637566 (E_RNA) where: Base-Base interactions energy: -151.961 where: short stacking energy: -58.822 Base-Backbone interact. energy: -0.022 local terms energy: -65.654902 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -9.368 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -77.038506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.038506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.038506 (E_RNA) where: Base-Base interactions energy: -28.245 where: short stacking energy: -20.441 Base-Backbone interact. energy: -0.279 local terms energy: -48.513896 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -1.340 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: 420 Temperature: 0.900000 Total energy: -272.558685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.558685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.558685 (E_RNA) where: Base-Base interactions energy: -195.453 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.153 local terms energy: -76.952364 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -264.955293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.955293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.955293 (E_RNA) where: Base-Base interactions energy: -188.018 where: short stacking energy: -75.960 Base-Backbone interact. energy: -0.030 local terms energy: -76.907586 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -263.462060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.462060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.462060 (E_RNA) where: Base-Base interactions energy: -182.313 where: short stacking energy: -71.104 Base-Backbone interact. energy: -0.217 local terms energy: -80.931554 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -258.046635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.046635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.046635 (E_RNA) where: Base-Base interactions energy: -183.407 where: short stacking energy: -72.004 Base-Backbone interact. energy: 0.218 local terms energy: -74.857559 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -251.689400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.689400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.689400 (E_RNA) where: Base-Base interactions energy: -176.673 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.002 local terms energy: -75.014052 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -4.668 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -253.296934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.296934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.296934 (E_RNA) where: Base-Base interactions energy: -169.767 where: short stacking energy: -67.417 Base-Backbone interact. energy: -0.004 local terms energy: -83.526078 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -22.801 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: 420 Temperature: 1.200000 Total energy: -231.916818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.916818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.916818 (E_RNA) where: Base-Base interactions energy: -169.099 where: short stacking energy: -64.465 Base-Backbone interact. energy: -0.066 local terms energy: -62.752027 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -233.696569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.696569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.696569 (E_RNA) where: Base-Base interactions energy: -161.078 where: short stacking energy: -64.454 Base-Backbone interact. energy: -0.193 local terms energy: -72.425591 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -83.398524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.398524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.398524 (E_RNA) where: Base-Base interactions energy: -30.478 where: short stacking energy: -30.478 Base-Backbone interact. energy: -0.150 local terms energy: -52.770108 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -221.655125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.655125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.655125 (E_RNA) where: Base-Base interactions energy: -152.620 where: short stacking energy: -62.044 Base-Backbone interact. energy: -0.002 local terms energy: -69.033923 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -269.879932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.879932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.879932 (E_RNA) where: Base-Base interactions energy: -186.906 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.060 local terms energy: -82.914349 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -267.564242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.564242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.564242 (E_RNA) where: Base-Base interactions energy: -188.023 where: short stacking energy: -75.586 Base-Backbone interact. energy: -0.007 local terms energy: -79.534033 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -262.793279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.793279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.793279 (E_RNA) where: Base-Base interactions energy: -178.698 where: short stacking energy: -70.065 Base-Backbone interact. energy: -0.047 local terms energy: -84.048459 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -257.513075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.513075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.513075 (E_RNA) where: Base-Base interactions energy: -176.799 where: short stacking energy: -70.972 Base-Backbone interact. energy: -0.151 local terms energy: -80.563349 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.009 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -251.209165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.209165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.209165 (E_RNA) where: Base-Base interactions energy: -178.987 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.004 local terms energy: -72.217409 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -20.840 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -259.080448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.080448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.080448 (E_RNA) where: Base-Base interactions energy: -186.892 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.013 local terms energy: -72.174898 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -8.325 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -228.292633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.292633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.292633 (E_RNA) where: Base-Base interactions energy: -158.923 where: short stacking energy: -60.877 Base-Backbone interact. energy: -0.018 local terms energy: -69.352235 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -11.298 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -212.397050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.397050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.397050 (E_RNA) where: Base-Base interactions energy: -146.730 where: short stacking energy: -55.148 Base-Backbone interact. energy: -0.254 local terms energy: -65.412940 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -86.284860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.284860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.284860 (E_RNA) where: Base-Base interactions energy: -33.125 where: short stacking energy: -26.514 Base-Backbone interact. energy: -0.259 local terms energy: -52.901252 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: 0.240 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -216.054849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.054849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.054849 (E_RNA) where: Base-Base interactions energy: -149.285 where: short stacking energy: -58.029 Base-Backbone interact. energy: -0.160 local terms energy: -66.610611 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -276.509357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.509357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.509357 (E_RNA) where: Base-Base interactions energy: -191.598 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.080 local terms energy: -84.831263 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -22.246 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -268.907702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.907702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.907702 (E_RNA) where: Base-Base interactions energy: -181.690 where: short stacking energy: -74.074 Base-Backbone interact. energy: -0.322 local terms energy: -86.895396 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -24.125 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -263.935312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.935312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.935312 (E_RNA) where: Base-Base interactions energy: -185.022 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.002 local terms energy: -78.910809 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -248.052724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.052724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.052724 (E_RNA) where: Base-Base interactions energy: -174.837 where: short stacking energy: -74.174 Base-Backbone interact. energy: -0.319 local terms energy: -72.896911 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -253.526296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.526296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.526296 (E_RNA) where: Base-Base interactions energy: -177.269 where: short stacking energy: -65.486 Base-Backbone interact. energy: -0.450 local terms energy: -75.807043 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -233.488590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.488590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.488590 (E_RNA) where: Base-Base interactions energy: -167.374 where: short stacking energy: -71.215 Base-Backbone interact. energy: -0.170 local terms energy: -65.944456 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -241.456216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.456216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.456216 (E_RNA) where: Base-Base interactions energy: -177.335 where: short stacking energy: -71.428 Base-Backbone interact. energy: -0.007 local terms energy: -64.114563 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -19.775 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -229.835205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.835205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.835205 (E_RNA) where: Base-Base interactions energy: -158.827 where: short stacking energy: -60.250 Base-Backbone interact. energy: -0.214 local terms energy: -70.794380 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -17.422 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: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -181.969508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.969508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.969508 (E_RNA) where: Base-Base interactions energy: -129.479 where: short stacking energy: -47.205 Base-Backbone interact. energy: -0.295 local terms energy: -52.196070 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -79.979305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.979305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.979305 (E_RNA) where: Base-Base interactions energy: -31.524 where: short stacking energy: -31.524 Base-Backbone interact. energy: -0.285 local terms energy: -48.170480 where: bonds (distance) C4'-P energy: -9.373 bonds (distance) P-C4' energy: -7.329 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -10.784 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: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -273.717706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.717706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.717706 (E_RNA) where: Base-Base interactions energy: -192.726 where: short stacking energy: -76.705 Base-Backbone interact. energy: 0.138 local terms energy: -81.129325 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -265.058928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.058928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.058928 (E_RNA) where: Base-Base interactions energy: -187.131 where: short stacking energy: -77.017 Base-Backbone interact. energy: -0.118 local terms energy: -77.809887 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -260.951893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.951893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.951893 (E_RNA) where: Base-Base interactions energy: -179.177 where: short stacking energy: -76.132 Base-Backbone interact. energy: -0.073 local terms energy: -81.702131 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -258.915808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.915808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.915808 (E_RNA) where: Base-Base interactions energy: -183.789 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.398 local terms energy: -74.729178 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -236.797180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.797180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.797180 (E_RNA) where: Base-Base interactions energy: -169.704 where: short stacking energy: -73.075 Base-Backbone interact. energy: -0.176 local terms energy: -66.917437 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -19.927 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: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -239.695454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.695454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.695454 (E_RNA) where: Base-Base interactions energy: -167.565 where: short stacking energy: -63.191 Base-Backbone interact. energy: -0.164 local terms energy: -71.966815 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -201.333761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.333761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.333761 (E_RNA) where: Base-Base interactions energy: -133.984 where: short stacking energy: -50.459 Base-Backbone interact. energy: -0.027 local terms energy: -67.322479 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -8.021 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: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -236.806091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.806091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.806091 (E_RNA) where: Base-Base interactions energy: -161.942 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.004 local terms energy: -74.859182 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -219.456320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.456320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.456320 (E_RNA) where: Base-Base interactions energy: -151.338 where: short stacking energy: -58.098 Base-Backbone interact. energy: 1.021 local terms energy: -69.139111 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -80.139372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.139372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.139372 (E_RNA) where: Base-Base interactions energy: -32.527 where: short stacking energy: -28.624 Base-Backbone interact. energy: -0.342 local terms energy: -47.270994 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -3.814 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: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -270.850286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.850286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.850286 (E_RNA) where: Base-Base interactions energy: -188.171 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.070 local terms energy: -82.609994 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -266.507724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.507724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.507724 (E_RNA) where: Base-Base interactions energy: -178.048 where: short stacking energy: -71.279 Base-Backbone interact. energy: -0.001 local terms energy: -88.457761 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -24.449 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -261.796491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.796491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.796491 (E_RNA) where: Base-Base interactions energy: -184.740 where: short stacking energy: -68.678 Base-Backbone interact. energy: 0.900 local terms energy: -77.956993 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -255.981952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.981952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.981952 (E_RNA) where: Base-Base interactions energy: -176.540 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.023 local terms energy: -79.418510 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -252.498774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.498774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.498774 (E_RNA) where: Base-Base interactions energy: -172.562 where: short stacking energy: -64.806 Base-Backbone interact. energy: -0.071 local terms energy: -79.866560 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -22.541 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -243.284721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.284721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.284721 (E_RNA) where: Base-Base interactions energy: -165.909 where: short stacking energy: -62.471 Base-Backbone interact. energy: -0.289 local terms energy: -77.087356 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -244.141569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.141569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.141569 (E_RNA) where: Base-Base interactions energy: -172.087 where: short stacking energy: -65.121 Base-Backbone interact. energy: -0.001 local terms energy: -72.053784 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -18.810 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -226.083801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.083801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.083801 (E_RNA) where: Base-Base interactions energy: -155.837 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.124 local terms energy: -70.122855 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -224.724887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.724887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.724887 (E_RNA) where: Base-Base interactions energy: -160.688 where: short stacking energy: -62.666 Base-Backbone interact. energy: 2.323 local terms energy: -66.360543 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -77.963638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.963638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.963638 (E_RNA) where: Base-Base interactions energy: -26.725 where: short stacking energy: -26.471 Base-Backbone interact. energy: -0.130 local terms energy: -51.108297 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -270.619370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.619370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.619370 (E_RNA) where: Base-Base interactions energy: -187.842 where: short stacking energy: -76.774 Base-Backbone interact. energy: -0.043 local terms energy: -82.734748 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -21.804 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -268.515837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.515837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.515837 (E_RNA) where: Base-Base interactions energy: -185.968 where: short stacking energy: -75.026 Base-Backbone interact. energy: -0.417 local terms energy: -82.130709 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -261.952391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.952391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.952391 (E_RNA) where: Base-Base interactions energy: -185.845 where: short stacking energy: -74.486 Base-Backbone interact. energy: -0.104 local terms energy: -76.003842 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -22.479 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -258.774277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.774277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.774277 (E_RNA) where: Base-Base interactions energy: -179.698 where: short stacking energy: -69.733 Base-Backbone interact. energy: -0.001 local terms energy: -79.075223 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -256.974323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.974323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.974323 (E_RNA) where: Base-Base interactions energy: -179.086 where: short stacking energy: -66.250 Base-Backbone interact. energy: -0.001 local terms energy: -77.887950 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -245.087351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.087351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.087351 (E_RNA) where: Base-Base interactions energy: -166.716 where: short stacking energy: -63.715 Base-Backbone interact. energy: -0.011 local terms energy: -78.360879 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -248.421599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.421599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.421599 (E_RNA) where: Base-Base interactions energy: -171.311 where: short stacking energy: -76.268 Base-Backbone interact. energy: -0.014 local terms energy: -77.096177 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -216.242158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.242158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.242158 (E_RNA) where: Base-Base interactions energy: -150.377 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.318 local terms energy: -65.547928 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -199.477156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.477156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.477156 (E_RNA) where: Base-Base interactions energy: -127.899 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.166 local terms energy: -71.412954 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -15.377 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -82.567208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.567208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.567208 (E_RNA) where: Base-Base interactions energy: -30.425 where: short stacking energy: -30.425 Base-Backbone interact. energy: -0.027 local terms energy: -52.115377 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -264.231328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.231328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.231328 (E_RNA) where: Base-Base interactions energy: -184.065 where: short stacking energy: -74.445 Base-Backbone interact. energy: -0.075 local terms energy: -80.090650 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -268.734879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.734879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.734879 (E_RNA) where: Base-Base interactions energy: -185.046 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.002 local terms energy: -83.686496 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -263.676122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.676122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.676122 (E_RNA) where: Base-Base interactions energy: -184.362 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.002 local terms energy: -79.312699 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -259.145651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.145651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.145651 (E_RNA) where: Base-Base interactions energy: -176.213 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.096 local terms energy: -82.836073 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -255.055355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.055355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.055355 (E_RNA) where: Base-Base interactions energy: -177.410 where: short stacking energy: -71.266 Base-Backbone interact. energy: -0.480 local terms energy: -77.164934 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -256.142507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.142507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.142507 (E_RNA) where: Base-Base interactions energy: -177.734 where: short stacking energy: -69.285 Base-Backbone interact. energy: -0.005 local terms energy: -78.403505 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -232.316789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.316789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.316789 (E_RNA) where: Base-Base interactions energy: -160.199 where: short stacking energy: -68.396 Base-Backbone interact. energy: -0.065 local terms energy: -72.052700 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -219.916524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.916524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.916524 (E_RNA) where: Base-Base interactions energy: -156.900 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.260 local terms energy: -62.756448 where: bonds (distance) C4'-P energy: -5.826 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -19.900 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -195.213209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.213209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.213209 (E_RNA) where: Base-Base interactions energy: -128.790 where: short stacking energy: -50.922 Base-Backbone interact. energy: -0.137 local terms energy: -66.285712 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -88.925388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.925388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.925388 (E_RNA) where: Base-Base interactions energy: -43.554 where: short stacking energy: -18.893 Base-Backbone interact. energy: 0.233 local terms energy: -45.604167 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -9.789 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -4.893 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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -270.610285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.610285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.610285 (E_RNA) where: Base-Base interactions energy: -186.733 where: short stacking energy: -78.858 Base-Backbone interact. energy: -0.001 local terms energy: -83.876437 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -262.755671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.755671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.755671 (E_RNA) where: Base-Base interactions energy: -183.558 where: short stacking energy: -70.839 Base-Backbone interact. energy: -0.072 local terms energy: -79.125816 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -261.893986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.893986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.893986 (E_RNA) where: Base-Base interactions energy: -181.220 where: short stacking energy: -70.085 Base-Backbone interact. energy: -0.013 local terms energy: -80.661146 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -22.470 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -253.017509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.017509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.017509 (E_RNA) where: Base-Base interactions energy: -178.432 where: short stacking energy: -69.811 Base-Backbone interact. energy: -0.290 local terms energy: -74.295269 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -248.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.285655 (E_RNA) where: Base-Base interactions energy: -172.008 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.009 local terms energy: -76.268633 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -231.014162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.014162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.014162 (E_RNA) where: Base-Base interactions energy: -164.116 where: short stacking energy: -65.693 Base-Backbone interact. energy: -0.438 local terms energy: -66.460457 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -15.245 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -247.352552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.352552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.352552 (E_RNA) where: Base-Base interactions energy: -177.765 where: short stacking energy: -65.945 Base-Backbone interact. energy: -0.002 local terms energy: -69.585980 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -5.188 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -214.397187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.397187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.397187 (E_RNA) where: Base-Base interactions energy: -145.788 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.301 local terms energy: -68.308832 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -18.080 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: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -229.871517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.871517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.871517 (E_RNA) where: Base-Base interactions energy: -158.600 where: short stacking energy: -63.955 Base-Backbone interact. energy: -0.017 local terms energy: -71.254253 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -91.244551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.244551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.244551 (E_RNA) where: Base-Base interactions energy: -35.914 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.215 local terms energy: -55.116029 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -11.208 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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -270.308056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.308056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.308056 (E_RNA) where: Base-Base interactions energy: -186.386 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.037 local terms energy: -83.885669 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -21.531 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: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -268.261555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.261555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.261555 (E_RNA) where: Base-Base interactions energy: -185.918 where: short stacking energy: -73.042 Base-Backbone interact. energy: -0.000 local terms energy: -82.343049 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -251.108356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.108356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.108356 (E_RNA) where: Base-Base interactions energy: -176.670 where: short stacking energy: -74.883 Base-Backbone interact. energy: -0.000 local terms energy: -74.437976 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -17.013 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -258.592418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.592418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.592418 (E_RNA) where: Base-Base interactions energy: -186.406 where: short stacking energy: -72.556 Base-Backbone interact. energy: -0.004 local terms energy: -72.182393 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -24.186 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -246.496670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.496670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.496670 (E_RNA) where: Base-Base interactions energy: -168.249 where: short stacking energy: -62.545 Base-Backbone interact. energy: 2.005 local terms energy: -80.252369 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -254.724058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.724058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.724058 (E_RNA) where: Base-Base interactions energy: -174.864 where: short stacking energy: -65.269 Base-Backbone interact. energy: -0.050 local terms energy: -79.810458 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -255.325132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.325132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.325132 (E_RNA) where: Base-Base interactions energy: -178.121 where: short stacking energy: -73.847 Base-Backbone interact. energy: -0.002 local terms energy: -77.202541 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -225.615042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.615042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.615042 (E_RNA) where: Base-Base interactions energy: -156.738 where: short stacking energy: -61.595 Base-Backbone interact. energy: -0.267 local terms energy: -68.610392 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -8.925 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -221.549484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.549484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.549484 (E_RNA) where: Base-Base interactions energy: -152.001 where: short stacking energy: -60.891 Base-Backbone interact. energy: -0.008 local terms energy: -69.540911 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -82.709962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.709962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.709962 (E_RNA) where: Base-Base interactions energy: -37.621 where: short stacking energy: -24.461 Base-Backbone interact. energy: -0.137 local terms energy: -44.951967 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -6.682 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -272.530171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.530171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.530171 (E_RNA) where: Base-Base interactions energy: -185.713 where: short stacking energy: -72.671 Base-Backbone interact. energy: -0.757 local terms energy: -86.059493 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -8.438 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -266.470242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.470242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.470242 (E_RNA) where: Base-Base interactions energy: -187.831 where: short stacking energy: -74.040 Base-Backbone interact. energy: -0.043 local terms energy: -78.595979 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -256.663560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.663560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.663560 (E_RNA) where: Base-Base interactions energy: -178.687 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.099 local terms energy: -77.877741 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -23.528 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: 429 Temperature: 1.050000 Total energy: -260.024277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.024277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.024277 (E_RNA) where: Base-Base interactions energy: -188.164 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.342 local terms energy: -71.518181 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -254.693614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.693614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.693614 (E_RNA) where: Base-Base interactions energy: -175.833 where: short stacking energy: -69.591 Base-Backbone interact. energy: -0.004 local terms energy: -78.856576 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -9.779 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -248.612899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.612899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.612899 (E_RNA) where: Base-Base interactions energy: -176.380 where: short stacking energy: -71.044 Base-Backbone interact. energy: -0.012 local terms energy: -72.220489 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -240.869216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.869216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.869216 (E_RNA) where: Base-Base interactions energy: -177.707 where: short stacking energy: -68.131 Base-Backbone interact. energy: -0.050 local terms energy: -63.111544 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -223.139879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.139879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.139879 (E_RNA) where: Base-Base interactions energy: -150.550 where: short stacking energy: -61.458 Base-Backbone interact. energy: -0.081 local terms energy: -72.508424 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -209.599678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.599678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.599678 (E_RNA) where: Base-Base interactions energy: -140.706 where: short stacking energy: -51.558 Base-Backbone interact. energy: -0.001 local terms energy: -68.892382 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -71.977077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.977077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.977077 (E_RNA) where: Base-Base interactions energy: -33.810 where: short stacking energy: -25.451 Base-Backbone interact. energy: -0.037 local terms energy: -38.130375 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -10.941 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: 2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -274.055738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.055738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.055738 (E_RNA) where: Base-Base interactions energy: -196.365 where: short stacking energy: -75.344 Base-Backbone interact. energy: -0.019 local terms energy: -77.671474 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -270.596593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.596593 (E_RNA) where: Base-Base interactions energy: -189.356 where: short stacking energy: -78.088 Base-Backbone interact. energy: -0.415 local terms energy: -80.825167 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -23.230 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -259.924473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.924473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.924473 (E_RNA) where: Base-Base interactions energy: -185.932 where: short stacking energy: -75.675 Base-Backbone interact. energy: -0.176 local terms energy: -73.816044 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -264.616091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.616091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.616091 (E_RNA) where: Base-Base interactions energy: -184.917 where: short stacking energy: -73.345 Base-Backbone interact. energy: -0.239 local terms energy: -79.460982 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -240.930296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.930296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.930296 (E_RNA) where: Base-Base interactions energy: -165.903 where: short stacking energy: -71.525 Base-Backbone interact. energy: -0.407 local terms energy: -74.619522 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -8.412 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: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -228.640316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.640316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.640316 (E_RNA) where: Base-Base interactions energy: -161.070 where: short stacking energy: -60.836 Base-Backbone interact. energy: -0.094 local terms energy: -67.475754 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -14.522 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -239.880535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.880535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.880535 (E_RNA) where: Base-Base interactions energy: -170.074 where: short stacking energy: -68.641 Base-Backbone interact. energy: -0.049 local terms energy: -69.756613 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -233.213908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.213908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.213908 (E_RNA) where: Base-Base interactions energy: -163.954 where: short stacking energy: -71.563 Base-Backbone interact. energy: -0.070 local terms energy: -69.189641 where: bonds (distance) C4'-P energy: -7.151 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -238.332263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.332263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.332263 (E_RNA) where: Base-Base interactions energy: -165.153 where: short stacking energy: -62.920 Base-Backbone interact. energy: -0.099 local terms energy: -73.080141 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -21.953 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: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -82.420234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.420234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.420234 (E_RNA) where: Base-Base interactions energy: -33.875 where: short stacking energy: -32.716 Base-Backbone interact. energy: -0.141 local terms energy: -48.404238 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -9.083 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -268.099500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.099500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.099500 (E_RNA) where: Base-Base interactions energy: -180.891 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.086 local terms energy: -87.122636 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -265.877378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.877378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.877378 (E_RNA) where: Base-Base interactions energy: -188.099 where: short stacking energy: -74.898 Base-Backbone interact. energy: -0.041 local terms energy: -77.737523 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -266.858817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.858817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.858817 (E_RNA) where: Base-Base interactions energy: -191.668 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.002 local terms energy: -75.188894 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -23.130 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: 431 Temperature: 1.050000 Total energy: -258.778099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.778099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.778099 (E_RNA) where: Base-Base interactions energy: -185.447 where: short stacking energy: -77.193 Base-Backbone interact. energy: -0.000 local terms energy: -73.330927 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -255.982986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.982986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.982986 (E_RNA) where: Base-Base interactions energy: -179.339 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.020 local terms energy: -76.623748 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -240.032532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.032532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.032532 (E_RNA) where: Base-Base interactions energy: -169.725 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.002 local terms energy: -70.305341 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -254.704648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.704648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.704648 (E_RNA) where: Base-Base interactions energy: -179.352 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.100 local terms energy: -75.252678 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -220.365295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.365295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.365295 (E_RNA) where: Base-Base interactions energy: -158.377 where: short stacking energy: -60.931 Base-Backbone interact. energy: -1.034 local terms energy: -60.954035 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -228.162079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.162079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.162079 (E_RNA) where: Base-Base interactions energy: -155.247 where: short stacking energy: -58.749 Base-Backbone interact. energy: -0.101 local terms energy: -72.814484 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -92.077260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.077260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.077260 (E_RNA) where: Base-Base interactions energy: -55.665 where: short stacking energy: -22.297 Base-Backbone interact. energy: -0.248 local terms energy: -36.164435 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -1.634 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: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -267.579485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.579485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.579485 (E_RNA) where: Base-Base interactions energy: -185.613 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.005 local terms energy: -81.961556 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -267.818555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.818555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.818555 (E_RNA) where: Base-Base interactions energy: -181.782 where: short stacking energy: -73.727 Base-Backbone interact. energy: -0.173 local terms energy: -85.863658 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -24.740 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: 432 Temperature: 1.000000 Total energy: -263.084591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.084591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.084591 (E_RNA) where: Base-Base interactions energy: -183.663 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.282 local terms energy: -79.139154 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -254.665874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.665874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.665874 (E_RNA) where: Base-Base interactions energy: -176.486 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.002 local terms energy: -78.177440 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -9.015 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -258.336624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.336624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.336624 (E_RNA) where: Base-Base interactions energy: -174.097 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.016 local terms energy: -84.223065 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -251.239820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.239820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.239820 (E_RNA) where: Base-Base interactions energy: -175.025 where: short stacking energy: -68.925 Base-Backbone interact. energy: -0.142 local terms energy: -76.073015 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -246.305397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.305397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.305397 (E_RNA) where: Base-Base interactions energy: -175.483 where: short stacking energy: -69.687 Base-Backbone interact. energy: 0.365 local terms energy: -71.187257 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -228.445360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.445360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.445360 (E_RNA) where: Base-Base interactions energy: -158.400 where: short stacking energy: -60.899 Base-Backbone interact. energy: -0.165 local terms energy: -69.879931 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -221.771730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.771730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.771730 (E_RNA) where: Base-Base interactions energy: -153.371 where: short stacking energy: -60.593 Base-Backbone interact. energy: 0.972 local terms energy: -69.372909 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -81.758172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.758172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.758172 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -31.178 Base-Backbone interact. energy: 0.117 local terms energy: -46.941389 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -272.622553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.622553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.622553 (E_RNA) where: Base-Base interactions energy: -189.018 where: short stacking energy: -71.387 Base-Backbone interact. energy: -0.098 local terms energy: -83.506582 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -265.011444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.011444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.011444 (E_RNA) where: Base-Base interactions energy: -189.813 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.006 local terms energy: -75.193044 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -263.910857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.910857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.910857 (E_RNA) where: Base-Base interactions energy: -177.973 where: short stacking energy: -76.388 Base-Backbone interact. energy: -0.041 local terms energy: -85.897041 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -250.295795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.295795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.295795 (E_RNA) where: Base-Base interactions energy: -170.515 where: short stacking energy: -65.397 Base-Backbone interact. energy: -0.022 local terms energy: -79.758387 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -260.593918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.593918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.593918 (E_RNA) where: Base-Base interactions energy: -180.052 where: short stacking energy: -73.436 Base-Backbone interact. energy: -0.001 local terms energy: -80.541787 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -23.763 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -254.557995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.557995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.557995 (E_RNA) where: Base-Base interactions energy: -176.566 where: short stacking energy: -65.156 Base-Backbone interact. energy: 0.137 local terms energy: -78.128834 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -238.766969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.766969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.766969 (E_RNA) where: Base-Base interactions energy: -175.335 where: short stacking energy: -66.895 Base-Backbone interact. energy: 2.536 local terms energy: -65.968797 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -19.630 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -223.667472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.667472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.667472 (E_RNA) where: Base-Base interactions energy: -148.656 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.077 local terms energy: -74.933712 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -15.378 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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -213.224056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.224056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.224056 (E_RNA) where: Base-Base interactions energy: -146.711 where: short stacking energy: -57.459 Base-Backbone interact. energy: -0.096 local terms energy: -66.417080 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -80.930020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.930020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.930020 (E_RNA) where: Base-Base interactions energy: -34.237 where: short stacking energy: -22.779 Base-Backbone interact. energy: -0.110 local terms energy: -46.583031 where: bonds (distance) C4'-P energy: -8.256 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -272.565092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.565092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.565092 (E_RNA) where: Base-Base interactions energy: -192.245 where: short stacking energy: -80.449 Base-Backbone interact. energy: -0.078 local terms energy: -80.242197 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -262.640167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.640167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.640167 (E_RNA) where: Base-Base interactions energy: -184.810 where: short stacking energy: -71.791 Base-Backbone interact. energy: -0.280 local terms energy: -77.550008 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -259.437821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.437821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.437821 (E_RNA) where: Base-Base interactions energy: -180.713 where: short stacking energy: -64.496 Base-Backbone interact. energy: -0.897 local terms energy: -77.827699 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -255.816652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.816652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.816652 (E_RNA) where: Base-Base interactions energy: -178.069 where: short stacking energy: -73.154 Base-Backbone interact. energy: 0.283 local terms energy: -78.030058 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -8.291 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: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -252.436933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.436933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.436933 (E_RNA) where: Base-Base interactions energy: -172.627 where: short stacking energy: -67.700 Base-Backbone interact. energy: -0.004 local terms energy: -79.806280 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -22.039 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -247.358087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.358087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.358087 (E_RNA) where: Base-Base interactions energy: -174.211 where: short stacking energy: -69.109 Base-Backbone interact. energy: -0.004 local terms energy: -73.143102 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -242.783698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.783698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.783698 (E_RNA) where: Base-Base interactions energy: -170.959 where: short stacking energy: -63.765 Base-Backbone interact. energy: -0.042 local terms energy: -71.783307 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -241.910425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.910425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.910425 (E_RNA) where: Base-Base interactions energy: -166.397 where: short stacking energy: -66.725 Base-Backbone interact. energy: -0.026 local terms energy: -75.487143 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -217.960059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.960059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.960059 (E_RNA) where: Base-Base interactions energy: -141.561 where: short stacking energy: -59.348 Base-Backbone interact. energy: -0.075 local terms energy: -76.323498 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -72.626222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.626222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.626222 (E_RNA) where: Base-Base interactions energy: -33.258 where: short stacking energy: -16.070 Base-Backbone interact. energy: -0.102 local terms energy: -39.266075 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -6.838 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: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -274.044001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.044001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.044001 (E_RNA) where: Base-Base interactions energy: -187.890 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.001 local terms energy: -86.152761 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -264.380096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.380096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.380096 (E_RNA) where: Base-Base interactions energy: -190.092 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.319 local terms energy: -73.969058 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -263.511611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.511611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.511611 (E_RNA) where: Base-Base interactions energy: -180.698 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.000 local terms energy: -82.813191 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -254.139240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.139240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.139240 (E_RNA) where: Base-Base interactions energy: -180.648 where: short stacking energy: -73.922 Base-Backbone interact. energy: 0.549 local terms energy: -74.040241 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -7.988 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: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -255.722379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.722379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.722379 (E_RNA) where: Base-Base interactions energy: -180.427 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.092 local terms energy: -75.203698 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -244.287549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.287549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.287549 (E_RNA) where: Base-Base interactions energy: -173.554 where: short stacking energy: -65.330 Base-Backbone interact. energy: -0.299 local terms energy: -70.434763 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -21.471 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -228.852610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.852610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.852610 (E_RNA) where: Base-Base interactions energy: -158.236 where: short stacking energy: -59.109 Base-Backbone interact. energy: -0.172 local terms energy: -70.444613 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -221.610659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.610659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.610659 (E_RNA) where: Base-Base interactions energy: -148.062 where: short stacking energy: -65.965 Base-Backbone interact. energy: 0.087 local terms energy: -73.635571 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -211.557492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.557492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.557492 (E_RNA) where: Base-Base interactions energy: -141.393 where: short stacking energy: -62.479 Base-Backbone interact. energy: -0.093 local terms energy: -70.071431 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -70.443685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.443685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.443685 (E_RNA) where: Base-Base interactions energy: -26.793 where: short stacking energy: -15.965 Base-Backbone interact. energy: 0.881 local terms energy: -44.531846 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -0.628 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -277.012271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.012271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.012271 (E_RNA) where: Base-Base interactions energy: -191.881 where: short stacking energy: -77.517 Base-Backbone interact. energy: -0.002 local terms energy: -85.129270 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -263.041458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.041458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.041458 (E_RNA) where: Base-Base interactions energy: -183.965 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.005 local terms energy: -79.071459 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -263.643914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.643914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.643914 (E_RNA) where: Base-Base interactions energy: -188.520 where: short stacking energy: -74.494 Base-Backbone interact. energy: -0.047 local terms energy: -75.076631 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -259.714030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.714030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.714030 (E_RNA) where: Base-Base interactions energy: -183.767 where: short stacking energy: -73.846 Base-Backbone interact. energy: -0.216 local terms energy: -75.731400 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -250.654494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.654494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.654494 (E_RNA) where: Base-Base interactions energy: -181.598 where: short stacking energy: -70.127 Base-Backbone interact. energy: -0.058 local terms energy: -68.998161 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -243.396253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.396253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.396253 (E_RNA) where: Base-Base interactions energy: -163.553 where: short stacking energy: -64.221 Base-Backbone interact. energy: -0.310 local terms energy: -79.533637 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -247.717307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.717307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.717307 (E_RNA) where: Base-Base interactions energy: -176.478 where: short stacking energy: -70.142 Base-Backbone interact. energy: -0.001 local terms energy: -71.238818 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -218.695134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.695134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.695134 (E_RNA) where: Base-Base interactions energy: -149.163 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.007 local terms energy: -69.525135 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -19.273 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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -217.859155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.859155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.859155 (E_RNA) where: Base-Base interactions energy: -155.646 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.356 local terms energy: -61.857065 where: bonds (distance) C4'-P energy: -8.885 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -81.633308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.633308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.633308 (E_RNA) where: Base-Base interactions energy: -35.448 where: short stacking energy: -27.600 Base-Backbone interact. energy: -0.256 local terms energy: -45.928885 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -1.685 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -270.947244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.947244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.947244 (E_RNA) where: Base-Base interactions energy: -193.318 where: short stacking energy: -81.689 Base-Backbone interact. energy: -0.065 local terms energy: -77.564619 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -25.054 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -266.186789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.186789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.186789 (E_RNA) where: Base-Base interactions energy: -185.602 where: short stacking energy: -72.066 Base-Backbone interact. energy: -0.118 local terms energy: -80.466869 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -268.014303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.014303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.014303 (E_RNA) where: Base-Base interactions energy: -185.933 where: short stacking energy: -76.287 Base-Backbone interact. energy: -0.042 local terms energy: -82.039247 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -257.539426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.539426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.539426 (E_RNA) where: Base-Base interactions energy: -176.875 where: short stacking energy: -68.044 Base-Backbone interact. energy: -0.011 local terms energy: -80.653099 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -21.136 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: 437 Temperature: 1.100000 Total energy: -257.070683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.070683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.070683 (E_RNA) where: Base-Base interactions energy: -179.456 where: short stacking energy: -75.864 Base-Backbone interact. energy: -0.004 local terms energy: -77.610622 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -256.785884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.785884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.785884 (E_RNA) where: Base-Base interactions energy: -179.930 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.047 local terms energy: -76.809591 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -233.351412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.351412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.351412 (E_RNA) where: Base-Base interactions energy: -159.213 where: short stacking energy: -63.614 Base-Backbone interact. energy: -0.081 local terms energy: -74.057240 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -223.937604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.937604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.937604 (E_RNA) where: Base-Base interactions energy: -152.071 where: short stacking energy: -58.417 Base-Backbone interact. energy: -0.316 local terms energy: -71.550741 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -216.974839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.974839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.974839 (E_RNA) where: Base-Base interactions energy: -149.938 where: short stacking energy: -59.201 Base-Backbone interact. energy: -0.696 local terms energy: -66.341131 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -14.327 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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -80.985457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.985457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.985457 (E_RNA) where: Base-Base interactions energy: -28.736 where: short stacking energy: -28.736 Base-Backbone interact. energy: -0.019 local terms energy: -52.230583 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -6.579 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: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -271.350875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.350875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.350875 (E_RNA) where: Base-Base interactions energy: -183.378 where: short stacking energy: -74.825 Base-Backbone interact. energy: -0.003 local terms energy: -87.969968 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -23.544 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -264.192261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.192261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.192261 (E_RNA) where: Base-Base interactions energy: -184.272 where: short stacking energy: -76.639 Base-Backbone interact. energy: -0.002 local terms energy: -79.918688 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -21.377 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: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -260.947921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.947921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.947921 (E_RNA) where: Base-Base interactions energy: -178.553 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.001 local terms energy: -82.393153 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -256.077495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.077495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.077495 (E_RNA) where: Base-Base interactions energy: -173.929 where: short stacking energy: -65.240 Base-Backbone interact. energy: -0.067 local terms energy: -82.081428 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -255.284792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.284792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.284792 (E_RNA) where: Base-Base interactions energy: -174.890 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.107 local terms energy: -80.288619 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -243.491900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.491900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.491900 (E_RNA) where: Base-Base interactions energy: -173.404 where: short stacking energy: -63.648 Base-Backbone interact. energy: -0.002 local terms energy: -70.086203 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -213.256284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.256284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.256284 (E_RNA) where: Base-Base interactions energy: -152.936 where: short stacking energy: -58.020 Base-Backbone interact. energy: -0.999 local terms energy: -59.321410 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -222.200275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.200275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.200275 (E_RNA) where: Base-Base interactions energy: -153.431 where: short stacking energy: -66.114 Base-Backbone interact. energy: -0.043 local terms energy: -68.725620 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -16.927 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -223.005349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.005349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.005349 (E_RNA) where: Base-Base interactions energy: -159.061 where: short stacking energy: -63.867 Base-Backbone interact. energy: -0.059 local terms energy: -63.885146 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -9.381 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -80.334156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.334156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.334156 (E_RNA) where: Base-Base interactions energy: -23.817 where: short stacking energy: -17.586 Base-Backbone interact. energy: -0.154 local terms energy: -56.363422 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -278.602123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.602123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.602123 (E_RNA) where: Base-Base interactions energy: -188.155 where: short stacking energy: -72.288 Base-Backbone interact. energy: -0.331 local terms energy: -90.116222 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -267.779018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.779018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.779018 (E_RNA) where: Base-Base interactions energy: -182.611 where: short stacking energy: -72.884 Base-Backbone interact. energy: -0.000 local terms energy: -85.167588 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -268.875439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.875439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.875439 (E_RNA) where: Base-Base interactions energy: -184.845 where: short stacking energy: -77.668 Base-Backbone interact. energy: -0.001 local terms energy: -84.028819 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -258.597689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.597689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.597689 (E_RNA) where: Base-Base interactions energy: -179.836 where: short stacking energy: -73.444 Base-Backbone interact. energy: -0.098 local terms energy: -78.663201 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -258.342458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.342458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.342458 (E_RNA) where: Base-Base interactions energy: -177.988 where: short stacking energy: -68.503 Base-Backbone interact. energy: -0.001 local terms energy: -80.353990 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -22.191 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -265.629760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.629760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.629760 (E_RNA) where: Base-Base interactions energy: -184.199 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.001 local terms energy: -81.430002 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -227.592112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.592112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.592112 (E_RNA) where: Base-Base interactions energy: -151.554 where: short stacking energy: -59.445 Base-Backbone interact. energy: -0.003 local terms energy: -76.034930 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -219.143246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.143246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.143246 (E_RNA) where: Base-Base interactions energy: -147.364 where: short stacking energy: -57.235 Base-Backbone interact. energy: -1.063 local terms energy: -70.716492 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -216.886821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.886821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.886821 (E_RNA) where: Base-Base interactions energy: -145.800 where: short stacking energy: -60.545 Base-Backbone interact. energy: -0.789 local terms energy: -70.298032 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -77.186935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.186935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.186935 (E_RNA) where: Base-Base interactions energy: -29.608 where: short stacking energy: -26.742 Base-Backbone interact. energy: 0.073 local terms energy: -47.651146 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -273.013762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.013762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.013762 (E_RNA) where: Base-Base interactions energy: -184.887 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.000 local terms energy: -88.126075 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -266.518933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.518933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.518933 (E_RNA) where: Base-Base interactions energy: -179.905 where: short stacking energy: -68.285 Base-Backbone interact. energy: -0.005 local terms energy: -86.609023 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -21.492 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -265.153272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.153272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.153272 (E_RNA) where: Base-Base interactions energy: -177.357 where: short stacking energy: -71.711 Base-Backbone interact. energy: -0.095 local terms energy: -87.701241 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -246.862982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.862982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.862982 (E_RNA) where: Base-Base interactions energy: -183.466 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.048 local terms energy: -63.349109 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -5.574 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -258.298080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.298080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.298080 (E_RNA) where: Base-Base interactions energy: -181.310 where: short stacking energy: -72.656 Base-Backbone interact. energy: -0.789 local terms energy: -76.199388 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -255.342285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.342285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.342285 (E_RNA) where: Base-Base interactions energy: -173.865 where: short stacking energy: -69.319 Base-Backbone interact. energy: -0.080 local terms energy: -81.397425 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -242.151742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.151742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.151742 (E_RNA) where: Base-Base interactions energy: -174.948 where: short stacking energy: -65.769 Base-Backbone interact. energy: 2.249 local terms energy: -69.452110 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -10.050 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -246.131882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.131882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.131882 (E_RNA) where: Base-Base interactions energy: -176.781 where: short stacking energy: -70.039 Base-Backbone interact. energy: -0.064 local terms energy: -69.287206 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -173.677328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.677328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.677328 (E_RNA) where: Base-Base interactions energy: -115.532 where: short stacking energy: -46.116 Base-Backbone interact. energy: -0.151 local terms energy: -57.994869 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -84.228613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.228613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.228613 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -23.137 Base-Backbone interact. energy: -0.116 local terms energy: -45.569445 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: 1.291 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -266.619187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.619187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.619187 (E_RNA) where: Base-Base interactions energy: -183.732 where: short stacking energy: -69.949 Base-Backbone interact. energy: -0.691 local terms energy: -82.195726 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -253.175668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.175668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.175668 (E_RNA) where: Base-Base interactions energy: -176.117 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.075 local terms energy: -76.984570 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -21.713 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -261.261023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.261023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.261023 (E_RNA) where: Base-Base interactions energy: -186.556 where: short stacking energy: -75.533 Base-Backbone interact. energy: -0.061 local terms energy: -74.644225 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -262.618235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.618235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.618235 (E_RNA) where: Base-Base interactions energy: -183.129 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.029 local terms energy: -79.460570 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -240.022777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.022777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.022777 (E_RNA) where: Base-Base interactions energy: -170.217 where: short stacking energy: -60.738 Base-Backbone interact. energy: -0.084 local terms energy: -69.722011 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -244.992610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.992610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.992610 (E_RNA) where: Base-Base interactions energy: -171.948 where: short stacking energy: -64.163 Base-Backbone interact. energy: -0.006 local terms energy: -73.038618 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -230.092509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.092509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.092509 (E_RNA) where: Base-Base interactions energy: -160.393 where: short stacking energy: -62.812 Base-Backbone interact. energy: -0.289 local terms energy: -69.410515 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -10.312 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -231.132852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.132852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.132852 (E_RNA) where: Base-Base interactions energy: -161.832 where: short stacking energy: -59.365 Base-Backbone interact. energy: -0.002 local terms energy: -69.298998 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -173.935693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.935693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.935693 (E_RNA) where: Base-Base interactions energy: -120.855 where: short stacking energy: -38.954 Base-Backbone interact. energy: 0.844 local terms energy: -53.924101 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -7.604 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: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -74.908102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.908102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.908102 (E_RNA) where: Base-Base interactions energy: -27.012 where: short stacking energy: -20.461 Base-Backbone interact. energy: -0.065 local terms energy: -47.830393 where: bonds (distance) C4'-P energy: -8.531 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -0.814 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -270.493531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.493531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.493531 (E_RNA) where: Base-Base interactions energy: -186.486 where: short stacking energy: -72.289 Base-Backbone interact. energy: -0.177 local terms energy: -83.830827 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -253.643479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.643479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.643479 (E_RNA) where: Base-Base interactions energy: -172.204 where: short stacking energy: -67.299 Base-Backbone interact. energy: -0.037 local terms energy: -81.403242 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -260.830540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.830540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.830540 (E_RNA) where: Base-Base interactions energy: -178.833 where: short stacking energy: -69.121 Base-Backbone interact. energy: -0.001 local terms energy: -81.997001 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -257.602540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.602540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.602540 (E_RNA) where: Base-Base interactions energy: -176.454 where: short stacking energy: -73.124 Base-Backbone interact. energy: -0.153 local terms energy: -80.996491 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -255.883989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.883989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.883989 (E_RNA) where: Base-Base interactions energy: -177.512 where: short stacking energy: -73.017 Base-Backbone interact. energy: -0.100 local terms energy: -78.271619 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -22.725 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: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -246.249748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.249748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.249748 (E_RNA) where: Base-Base interactions energy: -174.275 where: short stacking energy: -71.615 Base-Backbone interact. energy: 0.179 local terms energy: -72.153856 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -19.207 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -247.301565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.301565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.301565 (E_RNA) where: Base-Base interactions energy: -170.877 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.000 local terms energy: -76.424324 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -234.034005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.034005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.034005 (E_RNA) where: Base-Base interactions energy: -158.919 where: short stacking energy: -63.171 Base-Backbone interact. energy: -0.041 local terms energy: -75.073601 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -184.600457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.600457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.600457 (E_RNA) where: Base-Base interactions energy: -117.943 where: short stacking energy: -50.578 Base-Backbone interact. energy: -0.654 local terms energy: -66.004176 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -81.040059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.040059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.040059 (E_RNA) where: Base-Base interactions energy: -31.970 where: short stacking energy: -25.434 Base-Backbone interact. energy: 0.827 local terms energy: -49.896651 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -9.828 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -269.957957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.957957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.957957 (E_RNA) where: Base-Base interactions energy: -183.665 where: short stacking energy: -73.398 Base-Backbone interact. energy: -0.007 local terms energy: -86.286157 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -264.401830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.401830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.401830 (E_RNA) where: Base-Base interactions energy: -186.130 where: short stacking energy: -75.060 Base-Backbone interact. energy: -0.003 local terms energy: -78.269149 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -232.279432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.279432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.279432 (E_RNA) where: Base-Base interactions energy: -162.207 where: short stacking energy: -66.294 Base-Backbone interact. energy: -0.346 local terms energy: -69.726093 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -258.677157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.677157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.677157 (E_RNA) where: Base-Base interactions energy: -178.480 where: short stacking energy: -71.338 Base-Backbone interact. energy: -0.001 local terms energy: -80.196840 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -254.088750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.088750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.088750 (E_RNA) where: Base-Base interactions energy: -176.521 where: short stacking energy: -68.867 Base-Backbone interact. energy: -0.033 local terms energy: -77.534836 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -23.576 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -253.181111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.181111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.181111 (E_RNA) where: Base-Base interactions energy: -177.535 where: short stacking energy: -71.060 Base-Backbone interact. energy: -0.241 local terms energy: -75.405017 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -22.465 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -229.172040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.172040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.172040 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -61.754 Base-Backbone interact. energy: -0.137 local terms energy: -70.922742 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -220.864964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.864964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.864964 (E_RNA) where: Base-Base interactions energy: -151.563 where: short stacking energy: -55.773 Base-Backbone interact. energy: -1.451 local terms energy: -67.851273 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -177.604996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.604996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.604996 (E_RNA) where: Base-Base interactions energy: -112.433 where: short stacking energy: -47.124 Base-Backbone interact. energy: -0.071 local terms energy: -65.101503 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -81.279387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.279387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.279387 (E_RNA) where: Base-Base interactions energy: -35.010 where: short stacking energy: -32.870 Base-Backbone interact. energy: 4.467 local terms energy: -50.736712 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -270.150940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.150940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.150940 (E_RNA) where: Base-Base interactions energy: -186.734 where: short stacking energy: -73.840 Base-Backbone interact. energy: -0.013 local terms energy: -83.403981 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -21.773 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -264.560900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.560900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.560900 (E_RNA) where: Base-Base interactions energy: -184.885 where: short stacking energy: -68.965 Base-Backbone interact. energy: -0.012 local terms energy: -79.664444 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -8.506 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: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -261.988016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.988016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.988016 (E_RNA) where: Base-Base interactions energy: -189.348 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.001 local terms energy: -72.638541 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -23.403 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: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -260.871213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.871213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.871213 (E_RNA) where: Base-Base interactions energy: -178.298 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.064 local terms energy: -82.509397 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -255.452673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.452673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.452673 (E_RNA) where: Base-Base interactions energy: -175.729 where: short stacking energy: -66.993 Base-Backbone interact. energy: -0.012 local terms energy: -79.711025 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -248.834918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.834918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.834918 (E_RNA) where: Base-Base interactions energy: -176.513 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.072 local terms energy: -72.249489 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -20.834 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: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -230.367591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.367591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.367591 (E_RNA) where: Base-Base interactions energy: -154.528 where: short stacking energy: -63.883 Base-Backbone interact. energy: -0.101 local terms energy: -75.738250 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -220.604589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.604589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.604589 (E_RNA) where: Base-Base interactions energy: -151.029 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.116 local terms energy: -69.459511 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -173.976650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.976650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.976650 (E_RNA) where: Base-Base interactions energy: -123.793 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.123 local terms energy: -50.060658 where: bonds (distance) C4'-P energy: -6.774 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -72.336034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.336034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.336034 (E_RNA) where: Base-Base interactions energy: -28.343 where: short stacking energy: -25.294 Base-Backbone interact. energy: -0.300 local terms energy: -43.693371 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -3.899 tors. eta vs tors. theta energy: 0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -271.168859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.168859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.168859 (E_RNA) where: Base-Base interactions energy: -190.581 where: short stacking energy: -76.616 Base-Backbone interact. energy: 0.149 local terms energy: -80.736336 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -263.117347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.117347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.117347 (E_RNA) where: Base-Base interactions energy: -180.531 where: short stacking energy: -67.487 Base-Backbone interact. energy: -0.002 local terms energy: -82.583719 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -262.283503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.283503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.283503 (E_RNA) where: Base-Base interactions energy: -181.649 where: short stacking energy: -74.771 Base-Backbone interact. energy: -0.014 local terms energy: -80.620597 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -254.818966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.818966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.818966 (E_RNA) where: Base-Base interactions energy: -177.520 where: short stacking energy: -72.729 Base-Backbone interact. energy: -0.004 local terms energy: -77.295495 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -244.664206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.664206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.664206 (E_RNA) where: Base-Base interactions energy: -179.384 where: short stacking energy: -75.125 Base-Backbone interact. energy: -0.118 local terms energy: -65.162192 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -9.731 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -229.213895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.213895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.213895 (E_RNA) where: Base-Base interactions energy: -164.782 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.048 local terms energy: -64.383626 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -248.068917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.068917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.068917 (E_RNA) where: Base-Base interactions energy: -169.266 where: short stacking energy: -69.750 Base-Backbone interact. energy: 0.966 local terms energy: -79.768229 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -231.382761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.382761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.382761 (E_RNA) where: Base-Base interactions energy: -166.989 where: short stacking energy: -60.093 Base-Backbone interact. energy: -0.047 local terms energy: -64.346331 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -153.179776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.179776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.179776 (E_RNA) where: Base-Base interactions energy: -88.445 where: short stacking energy: -37.277 Base-Backbone interact. energy: -0.537 local terms energy: -64.198447 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -87.360839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.360839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.360839 (E_RNA) where: Base-Base interactions energy: -34.048 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.091 local terms energy: -53.222204 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -271.622559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.622559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.622559 (E_RNA) where: Base-Base interactions energy: -188.536 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.447 local terms energy: -82.639586 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -265.851068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.851068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.851068 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -75.371 Base-Backbone interact. energy: -0.002 local terms energy: -78.997838 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -255.395641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.395641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.395641 (E_RNA) where: Base-Base interactions energy: -174.608 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.000 local terms energy: -80.787514 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -254.577694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577694 (E_RNA) where: Base-Base interactions energy: -178.425 where: short stacking energy: -71.684 Base-Backbone interact. energy: -0.005 local terms energy: -76.148299 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -250.850991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.850991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.850991 (E_RNA) where: Base-Base interactions energy: -177.851 where: short stacking energy: -68.087 Base-Backbone interact. energy: -0.020 local terms energy: -72.980613 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -245.235106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.235106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.235106 (E_RNA) where: Base-Base interactions energy: -169.406 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.001 local terms energy: -75.827809 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -239.982129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.982129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.982129 (E_RNA) where: Base-Base interactions energy: -166.139 where: short stacking energy: -59.028 Base-Backbone interact. energy: 1.189 local terms energy: -75.031845 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -227.042410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.042410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.042410 (E_RNA) where: Base-Base interactions energy: -153.707 where: short stacking energy: -54.352 Base-Backbone interact. energy: -0.094 local terms energy: -73.241755 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -150.069278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.069278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.069278 (E_RNA) where: Base-Base interactions energy: -92.744 where: short stacking energy: -49.775 Base-Backbone interact. energy: -0.137 local terms energy: -57.188466 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -4.659 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -81.957912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.957912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.957912 (E_RNA) where: Base-Base interactions energy: -29.963 where: short stacking energy: -16.717 Base-Backbone interact. energy: -0.105 local terms energy: -51.889720 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -4.581 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: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -277.604414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.604414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.604414 (E_RNA) where: Base-Base interactions energy: -191.852 where: short stacking energy: -77.986 Base-Backbone interact. energy: -0.026 local terms energy: -85.725870 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -23.705 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -267.435597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.435597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.435597 (E_RNA) where: Base-Base interactions energy: -182.790 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.001 local terms energy: -84.645158 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -24.852 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -256.525791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.525791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.525791 (E_RNA) where: Base-Base interactions energy: -180.559 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.015 local terms energy: -75.951439 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -254.581352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.581352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.581352 (E_RNA) where: Base-Base interactions energy: -178.594 where: short stacking energy: -71.286 Base-Backbone interact. energy: 0.228 local terms energy: -76.215282 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -20.325 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: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -251.784490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.784490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.784490 (E_RNA) where: Base-Base interactions energy: -172.183 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.283 local terms energy: -79.319050 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -254.750905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.750905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.750905 (E_RNA) where: Base-Base interactions energy: -178.661 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.004 local terms energy: -76.085201 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -220.947362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.947362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.947362 (E_RNA) where: Base-Base interactions energy: -151.527 where: short stacking energy: -63.130 Base-Backbone interact. energy: -0.011 local terms energy: -69.408657 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -222.136068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.136068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.136068 (E_RNA) where: Base-Base interactions energy: -154.779 where: short stacking energy: -62.301 Base-Backbone interact. energy: -0.245 local terms energy: -67.111521 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -7.529 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -99.658957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.658957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.658957 (E_RNA) where: Base-Base interactions energy: -47.921 where: short stacking energy: -17.830 Base-Backbone interact. energy: -0.426 local terms energy: -51.312206 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -74.037666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.037666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.037666 (E_RNA) where: Base-Base interactions energy: -23.043 where: short stacking energy: -23.043 Base-Backbone interact. energy: -0.041 local terms energy: -50.953332 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -268.318852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.318852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.318852 (E_RNA) where: Base-Base interactions energy: -186.925 where: short stacking energy: -72.826 Base-Backbone interact. energy: -0.028 local terms energy: -81.365504 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -263.727881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.727881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.727881 (E_RNA) where: Base-Base interactions energy: -187.182 where: short stacking energy: -75.219 Base-Backbone interact. energy: -0.113 local terms energy: -76.432830 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -256.707442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.707442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.707442 (E_RNA) where: Base-Base interactions energy: -177.677 where: short stacking energy: -69.845 Base-Backbone interact. energy: -0.002 local terms energy: -79.028314 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -20.211 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -255.904195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.904195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.904195 (E_RNA) where: Base-Base interactions energy: -177.356 where: short stacking energy: -70.041 Base-Backbone interact. energy: 0.559 local terms energy: -79.107083 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -253.498760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.498760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.498760 (E_RNA) where: Base-Base interactions energy: -171.308 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.012 local terms energy: -82.179658 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -254.056843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.056843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.056843 (E_RNA) where: Base-Base interactions energy: -178.944 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.001 local terms energy: -75.111063 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -231.863310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.863310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.863310 (E_RNA) where: Base-Base interactions energy: -153.869 where: short stacking energy: -63.357 Base-Backbone interact. energy: -0.111 local terms energy: -77.883257 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -230.738847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.738847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.738847 (E_RNA) where: Base-Base interactions energy: -155.149 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.041 local terms energy: -75.548665 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -18.618 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -77.236314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.236314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.236314 (E_RNA) where: Base-Base interactions energy: -27.273 where: short stacking energy: -27.527 Base-Backbone interact. energy: -0.097 local terms energy: -49.867028 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -78.343754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.343754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.343754 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -10.191 Base-Backbone interact. energy: -0.264 local terms energy: -41.671744 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -8.982 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -272.995989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.995989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.995989 (E_RNA) where: Base-Base interactions energy: -190.200 where: short stacking energy: -78.038 Base-Backbone interact. energy: 1.172 local terms energy: -83.968170 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -267.727526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.727526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.727526 (E_RNA) where: Base-Base interactions energy: -186.255 where: short stacking energy: -75.327 Base-Backbone interact. energy: -0.105 local terms energy: -81.368080 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -5.942 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -266.703389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.703389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.703389 (E_RNA) where: Base-Base interactions energy: -188.529 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.215 local terms energy: -77.959302 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -253.044106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.044106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.044106 (E_RNA) where: Base-Base interactions energy: -176.799 where: short stacking energy: -64.366 Base-Backbone interact. energy: -0.032 local terms energy: -76.212757 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -256.123589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.123589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.123589 (E_RNA) where: Base-Base interactions energy: -178.547 where: short stacking energy: -75.763 Base-Backbone interact. energy: 1.483 local terms energy: -79.059171 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -230.584819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.584819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.584819 (E_RNA) where: Base-Base interactions energy: -163.284 where: short stacking energy: -59.501 Base-Backbone interact. energy: -0.445 local terms energy: -66.855710 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -243.906544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.906544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.906544 (E_RNA) where: Base-Base interactions energy: -170.334 where: short stacking energy: -66.202 Base-Backbone interact. energy: -0.011 local terms energy: -73.561843 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -21.454 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -236.483871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.483871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.483871 (E_RNA) where: Base-Base interactions energy: -163.575 where: short stacking energy: -63.913 Base-Backbone interact. energy: -0.077 local terms energy: -72.831543 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -86.456036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.456036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.456036 (E_RNA) where: Base-Base interactions energy: -35.691 where: short stacking energy: -24.259 Base-Backbone interact. energy: 3.106 local terms energy: -53.871729 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: 0.718 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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -82.754619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.754619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.754619 (E_RNA) where: Base-Base interactions energy: -35.210 where: short stacking energy: -35.210 Base-Backbone interact. energy: -0.784 local terms energy: -46.761232 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -269.787058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.787058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.787058 (E_RNA) where: Base-Base interactions energy: -188.812 where: short stacking energy: -79.316 Base-Backbone interact. energy: -0.001 local terms energy: -80.974447 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -264.319492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.319492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.319492 (E_RNA) where: Base-Base interactions energy: -183.805 where: short stacking energy: -70.526 Base-Backbone interact. energy: -0.137 local terms energy: -80.377505 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -266.593413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.593413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.593413 (E_RNA) where: Base-Base interactions energy: -190.737 where: short stacking energy: -71.444 Base-Backbone interact. energy: -0.052 local terms energy: -75.805034 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -256.607985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.607985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.607985 (E_RNA) where: Base-Base interactions energy: -181.519 where: short stacking energy: -63.485 Base-Backbone interact. energy: -0.126 local terms energy: -74.962803 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -233.292084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.292084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.292084 (E_RNA) where: Base-Base interactions energy: -161.406 where: short stacking energy: -67.139 Base-Backbone interact. energy: -0.100 local terms energy: -71.785980 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -18.446 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: 450 Temperature: 1.150000 Total energy: -250.800388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.800388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.800388 (E_RNA) where: Base-Base interactions energy: -182.533 where: short stacking energy: -68.535 Base-Backbone interact. energy: -0.227 local terms energy: -68.040502 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -10.311 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -22.870 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -235.760961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.760961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.760961 (E_RNA) where: Base-Base interactions energy: -160.687 where: short stacking energy: -62.874 Base-Backbone interact. energy: -0.087 local terms energy: -74.986985 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -245.514959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.514959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.514959 (E_RNA) where: Base-Base interactions energy: -173.102 where: short stacking energy: -68.326 Base-Backbone interact. energy: -0.191 local terms energy: -72.222059 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -69.242263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.242263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.242263 (E_RNA) where: Base-Base interactions energy: -22.165 where: short stacking energy: -19.544 Base-Backbone interact. energy: 2.061 local terms energy: -49.138221 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -8.967 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: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -75.092171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.092171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.092171 (E_RNA) where: Base-Base interactions energy: -29.659 where: short stacking energy: -21.048 Base-Backbone interact. energy: -0.628 local terms energy: -44.805238 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -271.500920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.500920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.500920 (E_RNA) where: Base-Base interactions energy: -187.200 where: short stacking energy: -73.179 Base-Backbone interact. energy: 0.169 local terms energy: -84.469873 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -264.814923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.814923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.814923 (E_RNA) where: Base-Base interactions energy: -178.928 where: short stacking energy: -71.813 Base-Backbone interact. energy: 1.002 local terms energy: -86.889068 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -268.982383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.982383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.982383 (E_RNA) where: Base-Base interactions energy: -183.353 where: short stacking energy: -73.741 Base-Backbone interact. energy: -0.109 local terms energy: -85.520650 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -23.817 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -258.533854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.533854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.533854 (E_RNA) where: Base-Base interactions energy: -177.884 where: short stacking energy: -70.573 Base-Backbone interact. energy: -0.446 local terms energy: -80.203918 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -243.219452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.219452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.219452 (E_RNA) where: Base-Base interactions energy: -164.665 where: short stacking energy: -74.982 Base-Backbone interact. energy: -0.067 local terms energy: -78.486964 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -21.870 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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -247.697875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.697875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.697875 (E_RNA) where: Base-Base interactions energy: -168.057 where: short stacking energy: -64.824 Base-Backbone interact. energy: -0.089 local terms energy: -79.551353 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -11.353 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: 451 Temperature: 1.200000 Total energy: -244.965777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.965777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.965777 (E_RNA) where: Base-Base interactions energy: -177.608 where: short stacking energy: -70.257 Base-Backbone interact. energy: 5.548 local terms energy: -72.905674 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -219.453019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.453019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.453019 (E_RNA) where: Base-Base interactions energy: -165.472 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.005 local terms energy: -53.976013 where: bonds (distance) C4'-P energy: -6.414 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -77.377428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.377428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.377428 (E_RNA) where: Base-Base interactions energy: -28.947 where: short stacking energy: -22.823 Base-Backbone interact. energy: 0.028 local terms energy: -48.458426 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -9.921 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -78.049291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.049291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.049291 (E_RNA) where: Base-Base interactions energy: -26.725 where: short stacking energy: -26.725 Base-Backbone interact. energy: -0.012 local terms energy: -51.312036 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -271.792484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.792484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.792484 (E_RNA) where: Base-Base interactions energy: -189.347 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.004 local terms energy: -82.441205 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -267.934837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.934837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.934837 (E_RNA) where: Base-Base interactions energy: -184.363 where: short stacking energy: -67.423 Base-Backbone interact. energy: -0.029 local terms energy: -83.543100 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -270.069709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.069709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.069709 (E_RNA) where: Base-Base interactions energy: -189.631 where: short stacking energy: -72.936 Base-Backbone interact. energy: -0.001 local terms energy: -80.436984 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -260.039651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.039651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.039651 (E_RNA) where: Base-Base interactions energy: -179.234 where: short stacking energy: -70.127 Base-Backbone interact. energy: -0.031 local terms energy: -80.774238 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -256.268669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.268669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.268669 (E_RNA) where: Base-Base interactions energy: -179.401 where: short stacking energy: -76.164 Base-Backbone interact. energy: -0.538 local terms energy: -76.330032 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -239.811716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.811716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.811716 (E_RNA) where: Base-Base interactions energy: -164.553 where: short stacking energy: -64.465 Base-Backbone interact. energy: -0.021 local terms energy: -75.237167 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -246.879383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.879383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.879383 (E_RNA) where: Base-Base interactions energy: -173.747 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.020 local terms energy: -73.112013 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -217.832290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.832290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.832290 (E_RNA) where: Base-Base interactions energy: -150.036 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.558 local terms energy: -67.238089 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -85.601496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.601496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.601496 (E_RNA) where: Base-Base interactions energy: -37.105 where: short stacking energy: -37.105 Base-Backbone interact. energy: 0.380 local terms energy: -48.876880 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -0.916 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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -88.294825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.294825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.294825 (E_RNA) where: Base-Base interactions energy: -37.535 where: short stacking energy: -33.671 Base-Backbone interact. energy: -0.188 local terms energy: -50.571118 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -2.066 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -271.821097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.821097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.821097 (E_RNA) where: Base-Base interactions energy: -191.435 where: short stacking energy: -78.949 Base-Backbone interact. energy: -0.003 local terms energy: -80.383512 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -254.589959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.589959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.589959 (E_RNA) where: Base-Base interactions energy: -174.187 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.075 local terms energy: -80.328433 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -269.811700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.811700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.811700 (E_RNA) where: Base-Base interactions energy: -187.326 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.003 local terms energy: -82.482365 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -23.943 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -262.082962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.082962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.082962 (E_RNA) where: Base-Base interactions energy: -181.452 where: short stacking energy: -64.474 Base-Backbone interact. energy: -0.077 local terms energy: -80.553930 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -247.589345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.589345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.589345 (E_RNA) where: Base-Base interactions energy: -175.568 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.013 local terms energy: -72.008581 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -247.578107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.578107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.578107 (E_RNA) where: Base-Base interactions energy: -175.107 where: short stacking energy: -65.590 Base-Backbone interact. energy: -0.009 local terms energy: -72.462872 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -232.888527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.888527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.888527 (E_RNA) where: Base-Base interactions energy: -169.127 where: short stacking energy: -62.928 Base-Backbone interact. energy: -0.141 local terms energy: -63.620912 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -88.965558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.965558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.965558 (E_RNA) where: Base-Base interactions energy: -35.629 where: short stacking energy: -35.604 Base-Backbone interact. energy: 3.956 local terms energy: -57.292937 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -6.886 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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -143.407061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.407061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.407061 (E_RNA) where: Base-Base interactions energy: -86.439 where: short stacking energy: -36.458 Base-Backbone interact. energy: -0.630 local terms energy: -56.338027 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -65.940654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.940654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.940654 (E_RNA) where: Base-Base interactions energy: -21.412 where: short stacking energy: -15.246 Base-Backbone interact. energy: -0.082 local terms energy: -44.446430 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: 5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -266.742704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.742704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.742704 (E_RNA) where: Base-Base interactions energy: -187.449 where: short stacking energy: -75.849 Base-Backbone interact. energy: -0.012 local terms energy: -79.281411 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -20.651 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -266.904423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.904423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.904423 (E_RNA) where: Base-Base interactions energy: -183.550 where: short stacking energy: -73.623 Base-Backbone interact. energy: 0.193 local terms energy: -83.547702 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -260.407168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.407168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.407168 (E_RNA) where: Base-Base interactions energy: -180.052 where: short stacking energy: -70.436 Base-Backbone interact. energy: -0.506 local terms energy: -79.849541 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -20.535 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: 454 Temperature: 1.050000 Total energy: -258.395377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.395377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.395377 (E_RNA) where: Base-Base interactions energy: -175.857 where: short stacking energy: -71.329 Base-Backbone interact. energy: 1.158 local terms energy: -83.696256 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -22.091 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: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -251.520523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.520523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.520523 (E_RNA) where: Base-Base interactions energy: -170.562 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.006 local terms energy: -80.952625 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -21.858 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: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -242.610121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.610121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.610121 (E_RNA) where: Base-Base interactions energy: -167.196 where: short stacking energy: -60.955 Base-Backbone interact. energy: -0.007 local terms energy: -75.406621 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -242.756544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.756544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.756544 (E_RNA) where: Base-Base interactions energy: -168.599 where: short stacking energy: -61.467 Base-Backbone interact. energy: -0.107 local terms energy: -74.050919 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -21.068 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -95.544066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.544066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.544066 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -25.571 Base-Backbone interact. energy: 0.066 local terms energy: -57.274982 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -155.923311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.923311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.923311 (E_RNA) where: Base-Base interactions energy: -106.193 where: short stacking energy: -45.854 Base-Backbone interact. energy: -0.447 local terms energy: -49.283042 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -74.901113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.901113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.901113 (E_RNA) where: Base-Base interactions energy: -34.781 where: short stacking energy: -29.474 Base-Backbone interact. energy: 1.232 local terms energy: -41.352362 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -269.936771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.936771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.936771 (E_RNA) where: Base-Base interactions energy: -187.404 where: short stacking energy: -75.018 Base-Backbone interact. energy: -0.165 local terms energy: -82.367665 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -265.968279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.968279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.968279 (E_RNA) where: Base-Base interactions energy: -186.432 where: short stacking energy: -75.903 Base-Backbone interact. energy: -0.052 local terms energy: -79.484366 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -11.826 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: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -260.286351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.286351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.286351 (E_RNA) where: Base-Base interactions energy: -183.702 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.161 local terms energy: -76.422528 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -263.842563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.842563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.842563 (E_RNA) where: Base-Base interactions energy: -186.923 where: short stacking energy: -73.753 Base-Backbone interact. energy: -0.046 local terms energy: -76.873723 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -253.548960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.548960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.548960 (E_RNA) where: Base-Base interactions energy: -178.089 where: short stacking energy: -68.204 Base-Backbone interact. energy: -0.001 local terms energy: -75.458818 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -20.541 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: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -249.412826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.412826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.412826 (E_RNA) where: Base-Base interactions energy: -171.342 where: short stacking energy: -67.126 Base-Backbone interact. energy: -0.006 local terms energy: -78.064952 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -255.525465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.525465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.525465 (E_RNA) where: Base-Base interactions energy: -177.333 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.018 local terms energy: -78.174540 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -146.081127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.081127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.081127 (E_RNA) where: Base-Base interactions energy: -91.741 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.087 local terms energy: -54.253214 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -83.003313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.003313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.003313 (E_RNA) where: Base-Base interactions energy: -29.933 where: short stacking energy: -24.926 Base-Backbone interact. energy: -0.222 local terms energy: -52.847976 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -2.548 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: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -85.509191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.509191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.509191 (E_RNA) where: Base-Base interactions energy: -42.598 where: short stacking energy: -25.125 Base-Backbone interact. energy: -0.137 local terms energy: -42.773949 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -7.801 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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -267.961414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.961414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.961414 (E_RNA) where: Base-Base interactions energy: -188.099 where: short stacking energy: -73.766 Base-Backbone interact. energy: -0.004 local terms energy: -79.858801 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -265.170688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.170688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.170688 (E_RNA) where: Base-Base interactions energy: -178.095 where: short stacking energy: -68.691 Base-Backbone interact. energy: -0.002 local terms energy: -87.073860 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -263.800685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.800685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.800685 (E_RNA) where: Base-Base interactions energy: -181.982 where: short stacking energy: -72.323 Base-Backbone interact. energy: -0.011 local terms energy: -81.807624 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -20.254 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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -255.099741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.099741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.099741 (E_RNA) where: Base-Base interactions energy: -181.977 where: short stacking energy: -73.338 Base-Backbone interact. energy: 1.165 local terms energy: -74.287670 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -12.270 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: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -257.563373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.563373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.563373 (E_RNA) where: Base-Base interactions energy: -175.186 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.000 local terms energy: -82.376668 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -20.190 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: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -239.421324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.421324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.421324 (E_RNA) where: Base-Base interactions energy: -163.456 where: short stacking energy: -64.332 Base-Backbone interact. energy: 0.097 local terms energy: -76.062391 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -243.639423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.639423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.639423 (E_RNA) where: Base-Base interactions energy: -170.181 where: short stacking energy: -63.209 Base-Backbone interact. energy: -0.002 local terms energy: -73.456327 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -164.830039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.830039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.830039 (E_RNA) where: Base-Base interactions energy: -104.017 where: short stacking energy: -51.329 Base-Backbone interact. energy: -0.508 local terms energy: -60.305087 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -10.571 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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -91.813478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.813478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.813478 (E_RNA) where: Base-Base interactions energy: -39.716 where: short stacking energy: -30.133 Base-Backbone interact. energy: -0.050 local terms energy: -52.047382 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -3.054 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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -73.077789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.077789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.077789 (E_RNA) where: Base-Base interactions energy: -20.456 where: short stacking energy: -20.456 Base-Backbone interact. energy: 1.228 local terms energy: -53.849601 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: 2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -266.526072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.526072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.526072 (E_RNA) where: Base-Base interactions energy: -187.971 where: short stacking energy: -79.945 Base-Backbone interact. energy: -0.112 local terms energy: -78.443515 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -22.183 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -258.532962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.532962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.532962 (E_RNA) where: Base-Base interactions energy: -178.124 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.607 local terms energy: -79.802099 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -263.141495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.141495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.141495 (E_RNA) where: Base-Base interactions energy: -178.265 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.001 local terms energy: -84.875341 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -259.311221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.311221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.311221 (E_RNA) where: Base-Base interactions energy: -182.383 where: short stacking energy: -72.099 Base-Backbone interact. energy: -0.028 local terms energy: -76.900682 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -230.851668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.851668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.851668 (E_RNA) where: Base-Base interactions energy: -161.387 where: short stacking energy: -61.140 Base-Backbone interact. energy: -0.249 local terms energy: -69.215258 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -250.297523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.297523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.297523 (E_RNA) where: Base-Base interactions energy: -177.274 where: short stacking energy: -67.296 Base-Backbone interact. energy: -0.001 local terms energy: -73.022804 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -24.401 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: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -231.577379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.577379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.577379 (E_RNA) where: Base-Base interactions energy: -162.550 where: short stacking energy: -61.626 Base-Backbone interact. energy: -0.030 local terms energy: -68.997099 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -227.656222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.656222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.656222 (E_RNA) where: Base-Base interactions energy: -154.872 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.018 local terms energy: -72.766307 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -85.482311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.482311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.482311 (E_RNA) where: Base-Base interactions energy: -27.245 where: short stacking energy: -25.625 Base-Backbone interact. energy: -1.205 local terms energy: -57.031608 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -9.225 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -75.767511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.767511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.767511 (E_RNA) where: Base-Base interactions energy: -29.143 where: short stacking energy: -27.983 Base-Backbone interact. energy: -0.169 local terms energy: -46.455910 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -272.144615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.144615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.144615 (E_RNA) where: Base-Base interactions energy: -185.958 where: short stacking energy: -66.864 Base-Backbone interact. energy: -0.759 local terms energy: -85.427225 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -263.822056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.822056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.822056 (E_RNA) where: Base-Base interactions energy: -180.965 where: short stacking energy: -68.337 Base-Backbone interact. energy: -0.100 local terms energy: -82.757640 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -260.783693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.783693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.783693 (E_RNA) where: Base-Base interactions energy: -179.441 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.158 local terms energy: -81.184886 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -261.187534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.187534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.187534 (E_RNA) where: Base-Base interactions energy: -175.830 where: short stacking energy: -74.527 Base-Backbone interact. energy: -0.217 local terms energy: -85.140867 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -22.719 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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -250.015871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.015871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.015871 (E_RNA) where: Base-Base interactions energy: -171.205 where: short stacking energy: -67.607 Base-Backbone interact. energy: -0.001 local terms energy: -78.810434 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -255.518315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.518315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.518315 (E_RNA) where: Base-Base interactions energy: -184.817 where: short stacking energy: -66.116 Base-Backbone interact. energy: -0.015 local terms energy: -70.685997 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -217.747158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.747158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.747158 (E_RNA) where: Base-Base interactions energy: -146.566 where: short stacking energy: -60.084 Base-Backbone interact. energy: 1.713 local terms energy: -72.893819 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -14.404 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -218.385876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.385876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.385876 (E_RNA) where: Base-Base interactions energy: -148.372 where: short stacking energy: -60.759 Base-Backbone interact. energy: -0.043 local terms energy: -69.970032 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -86.279537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.279537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.279537 (E_RNA) where: Base-Base interactions energy: -32.009 where: short stacking energy: -32.009 Base-Backbone interact. energy: -0.044 local terms energy: -54.226550 where: bonds (distance) C4'-P energy: -4.974 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -81.466857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.466857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.466857 (E_RNA) where: Base-Base interactions energy: -32.688 where: short stacking energy: -22.802 Base-Backbone interact. energy: -0.270 local terms energy: -48.509184 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: 2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -269.882093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.882093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.882093 (E_RNA) where: Base-Base interactions energy: -184.530 where: short stacking energy: -71.379 Base-Backbone interact. energy: -0.012 local terms energy: -85.340005 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -23.646 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -270.366500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.366500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.366500 (E_RNA) where: Base-Base interactions energy: -185.630 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.062 local terms energy: -84.674748 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -263.477566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.477566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.477566 (E_RNA) where: Base-Base interactions energy: -180.727 where: short stacking energy: -71.752 Base-Backbone interact. energy: 0.100 local terms energy: -82.850146 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -20.556 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -264.412988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.412988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.412988 (E_RNA) where: Base-Base interactions energy: -181.571 where: short stacking energy: -73.251 Base-Backbone interact. energy: -0.001 local terms energy: -82.840788 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -21.428 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -242.707666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.707666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.707666 (E_RNA) where: Base-Base interactions energy: -170.769 where: short stacking energy: -68.293 Base-Backbone interact. energy: -0.192 local terms energy: -71.746527 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -242.344447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.344447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.344447 (E_RNA) where: Base-Base interactions energy: -167.592 where: short stacking energy: -58.703 Base-Backbone interact. energy: -1.813 local terms energy: -72.939433 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -13.479 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: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -212.071876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.071876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.071876 (E_RNA) where: Base-Base interactions energy: -144.599 where: short stacking energy: -58.111 Base-Backbone interact. energy: -0.045 local terms energy: -67.427918 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -249.237496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.237496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.237496 (E_RNA) where: Base-Base interactions energy: -173.888 where: short stacking energy: -65.250 Base-Backbone interact. energy: -0.425 local terms energy: -74.924582 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -74.031063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.031063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.031063 (E_RNA) where: Base-Base interactions energy: -24.248 where: short stacking energy: -24.248 Base-Backbone interact. energy: 0.265 local terms energy: -50.048390 where: bonds (distance) C4'-P energy: -10.267 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -82.253237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.253237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.253237 (E_RNA) where: Base-Base interactions energy: -29.163 where: short stacking energy: -26.728 Base-Backbone interact. energy: -0.131 local terms energy: -52.959428 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: 1.341 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: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -272.687263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.687263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.687263 (E_RNA) where: Base-Base interactions energy: -189.218 where: short stacking energy: -77.695 Base-Backbone interact. energy: -0.282 local terms energy: -83.187680 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -21.738 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -264.025715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.025715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.025715 (E_RNA) where: Base-Base interactions energy: -182.435 where: short stacking energy: -67.165 Base-Backbone interact. energy: -0.012 local terms energy: -81.578491 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -264.950054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.950054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.950054 (E_RNA) where: Base-Base interactions energy: -181.608 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.010 local terms energy: -83.331990 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -256.584071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.584071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.584071 (E_RNA) where: Base-Base interactions energy: -183.111 where: short stacking energy: -74.029 Base-Backbone interact. energy: -0.109 local terms energy: -73.363540 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -8.899 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -255.979575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.979575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.979575 (E_RNA) where: Base-Base interactions energy: -173.916 where: short stacking energy: -66.272 Base-Backbone interact. energy: -0.001 local terms energy: -82.061915 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -243.780664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.780664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.780664 (E_RNA) where: Base-Base interactions energy: -169.441 where: short stacking energy: -69.860 Base-Backbone interact. energy: -0.169 local terms energy: -74.170632 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -232.010519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.010519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.010519 (E_RNA) where: Base-Base interactions energy: -162.754 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.001 local terms energy: -69.255597 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -216.260491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.260491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.260491 (E_RNA) where: Base-Base interactions energy: -145.673 where: short stacking energy: -59.900 Base-Backbone interact. energy: -0.180 local terms energy: -70.407331 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -80.834692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.834692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.834692 (E_RNA) where: Base-Base interactions energy: -26.710 where: short stacking energy: -25.799 Base-Backbone interact. energy: -0.474 local terms energy: -53.650084 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -73.145922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.145922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.145922 (E_RNA) where: Base-Base interactions energy: -29.129 where: short stacking energy: -26.219 Base-Backbone interact. energy: -0.184 local terms energy: -43.832963 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -269.903134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.903134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.903134 (E_RNA) where: Base-Base interactions energy: -186.070 where: short stacking energy: -72.743 Base-Backbone interact. energy: -0.032 local terms energy: -83.801338 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -266.250958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.250958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.250958 (E_RNA) where: Base-Base interactions energy: -182.919 where: short stacking energy: -72.235 Base-Backbone interact. energy: -0.046 local terms energy: -83.285225 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -10.683 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -265.386495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.386495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.386495 (E_RNA) where: Base-Base interactions energy: -182.217 where: short stacking energy: -76.791 Base-Backbone interact. energy: -0.001 local terms energy: -83.168631 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -12.073 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: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -255.393159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.393159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.393159 (E_RNA) where: Base-Base interactions energy: -179.761 where: short stacking energy: -69.907 Base-Backbone interact. energy: 0.324 local terms energy: -75.955573 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -20.815 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -249.493236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.493236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.493236 (E_RNA) where: Base-Base interactions energy: -181.137 where: short stacking energy: -68.110 Base-Backbone interact. energy: -0.071 local terms energy: -68.284757 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -244.467526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.467526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.467526 (E_RNA) where: Base-Base interactions energy: -163.762 where: short stacking energy: -70.875 Base-Backbone interact. energy: -0.002 local terms energy: -80.703210 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -250.681889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.681889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.681889 (E_RNA) where: Base-Base interactions energy: -179.178 where: short stacking energy: -74.340 Base-Backbone interact. energy: -0.053 local terms energy: -71.451161 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -21.231 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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -239.379022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.379022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.379022 (E_RNA) where: Base-Base interactions energy: -165.317 where: short stacking energy: -64.887 Base-Backbone interact. energy: -0.003 local terms energy: -74.058406 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -80.364433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.364433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.364433 (E_RNA) where: Base-Base interactions energy: -26.140 where: short stacking energy: -12.237 Base-Backbone interact. energy: -0.161 local terms energy: -54.063535 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -79.961999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.961999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.961999 (E_RNA) where: Base-Base interactions energy: -31.080 where: short stacking energy: -31.080 Base-Backbone interact. energy: -0.084 local terms energy: -48.798489 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -10.148 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -9.146 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: 462 Temperature: 0.900000 Total energy: -266.538768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.538768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.538768 (E_RNA) where: Base-Base interactions energy: -187.346 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.248 local terms energy: -78.944532 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -268.166277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.166277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.166277 (E_RNA) where: Base-Base interactions energy: -188.702 where: short stacking energy: -74.866 Base-Backbone interact. energy: -0.002 local terms energy: -79.462638 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -265.974359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.974359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.974359 (E_RNA) where: Base-Base interactions energy: -187.982 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.000 local terms energy: -77.992442 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -257.820841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.820841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.820841 (E_RNA) where: Base-Base interactions energy: -175.123 where: short stacking energy: -66.394 Base-Backbone interact. energy: -0.003 local terms energy: -82.694827 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -20.238 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -252.319540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.319540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.319540 (E_RNA) where: Base-Base interactions energy: -176.976 where: short stacking energy: -70.346 Base-Backbone interact. energy: 0.811 local terms energy: -76.154732 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -8.735 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -256.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.590439 (E_RNA) where: Base-Base interactions energy: -177.946 where: short stacking energy: -74.994 Base-Backbone interact. energy: -0.112 local terms energy: -78.532191 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -22.033 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -243.011883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.011883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.011883 (E_RNA) where: Base-Base interactions energy: -176.860 where: short stacking energy: -66.292 Base-Backbone interact. energy: -0.102 local terms energy: -66.049489 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -228.085921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.085921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.085921 (E_RNA) where: Base-Base interactions energy: -155.847 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.067 local terms energy: -72.171780 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -87.229534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.229534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.229534 (E_RNA) where: Base-Base interactions energy: -48.888 where: short stacking energy: -36.501 Base-Backbone interact. energy: -0.020 local terms energy: -38.321537 where: bonds (distance) C4'-P energy: -9.695 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -71.596446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.596446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.596446 (E_RNA) where: Base-Base interactions energy: -26.101 where: short stacking energy: -20.008 Base-Backbone interact. energy: -0.202 local terms energy: -45.293446 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: 4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -274.761447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.761447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.761447 (E_RNA) where: Base-Base interactions energy: -194.787 where: short stacking energy: -80.655 Base-Backbone interact. energy: 0.019 local terms energy: -79.994011 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -21.501 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -267.947517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.947517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.947517 (E_RNA) where: Base-Base interactions energy: -182.463 where: short stacking energy: -75.369 Base-Backbone interact. energy: -0.076 local terms energy: -85.407969 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -264.125720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.125720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.125720 (E_RNA) where: Base-Base interactions energy: -180.972 where: short stacking energy: -73.639 Base-Backbone interact. energy: -0.202 local terms energy: -82.952470 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -22.341 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -261.481483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.481483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.481483 (E_RNA) where: Base-Base interactions energy: -181.431 where: short stacking energy: -73.875 Base-Backbone interact. energy: -0.283 local terms energy: -79.767389 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -23.422 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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -249.569150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.569150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.569150 (E_RNA) where: Base-Base interactions energy: -166.858 where: short stacking energy: -67.233 Base-Backbone interact. energy: -0.016 local terms energy: -82.695478 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -24.270 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: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -246.259567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.259567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.259567 (E_RNA) where: Base-Base interactions energy: -180.246 where: short stacking energy: -69.967 Base-Backbone interact. energy: -0.412 local terms energy: -65.600959 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -21.229 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -244.705748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.705748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.705748 (E_RNA) where: Base-Base interactions energy: -177.772 where: short stacking energy: -65.778 Base-Backbone interact. energy: -0.442 local terms energy: -66.490846 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -7.974 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -19.361 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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -232.577719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.577719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.577719 (E_RNA) where: Base-Base interactions energy: -156.297 where: short stacking energy: -69.440 Base-Backbone interact. energy: 0.719 local terms energy: -77.000087 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -85.197326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.197326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.197326 (E_RNA) where: Base-Base interactions energy: -44.127 where: short stacking energy: -28.308 Base-Backbone interact. energy: -1.133 local terms energy: -39.937442 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -8.568 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: 2.684 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: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -68.510619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.510619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.510619 (E_RNA) where: Base-Base interactions energy: -20.795 where: short stacking energy: -17.413 Base-Backbone interact. energy: 0.006 local terms energy: -47.721715 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: 1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -271.081033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.081033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.081033 (E_RNA) where: Base-Base interactions energy: -182.791 where: short stacking energy: -76.772 Base-Backbone interact. energy: -0.055 local terms energy: -88.234803 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -22.810 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: 464 Temperature: 0.950000 Total energy: -262.492120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.492120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.492120 (E_RNA) where: Base-Base interactions energy: -181.418 where: short stacking energy: -71.678 Base-Backbone interact. energy: -0.024 local terms energy: -81.050578 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -266.881481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.881481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.881481 (E_RNA) where: Base-Base interactions energy: -189.552 where: short stacking energy: -73.867 Base-Backbone interact. energy: -0.004 local terms energy: -77.325695 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -257.018813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.018813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.018813 (E_RNA) where: Base-Base interactions energy: -177.139 where: short stacking energy: -66.650 Base-Backbone interact. energy: -0.006 local terms energy: -79.874213 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -19.965 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: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -236.615898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.615898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.615898 (E_RNA) where: Base-Base interactions energy: -170.515 where: short stacking energy: -62.800 Base-Backbone interact. energy: -0.029 local terms energy: -66.071244 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -236.119919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.119919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.119919 (E_RNA) where: Base-Base interactions energy: -159.707 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.001 local terms energy: -76.411907 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -221.797869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.797869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.797869 (E_RNA) where: Base-Base interactions energy: -159.951 where: short stacking energy: -60.885 Base-Backbone interact. energy: 0.781 local terms energy: -62.627851 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -15.980 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -248.589371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.589371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.589371 (E_RNA) where: Base-Base interactions energy: -172.590 where: short stacking energy: -67.632 Base-Backbone interact. energy: -0.070 local terms energy: -75.928927 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -19.525 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -81.446995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.446995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.446995 (E_RNA) where: Base-Base interactions energy: -39.776 where: short stacking energy: -24.856 Base-Backbone interact. energy: 2.780 local terms energy: -44.451101 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -10.460 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: 4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -74.883848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.883848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.883848 (E_RNA) where: Base-Base interactions energy: -15.814 where: short stacking energy: -15.814 Base-Backbone interact. energy: -0.291 local terms energy: -58.778688 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -261.979556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.979556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.979556 (E_RNA) where: Base-Base interactions energy: -180.644 where: short stacking energy: -68.253 Base-Backbone interact. energy: 0.434 local terms energy: -81.769453 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -268.326310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.326310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.326310 (E_RNA) where: Base-Base interactions energy: -183.674 where: short stacking energy: -73.774 Base-Backbone interact. energy: -0.106 local terms energy: -84.546640 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -262.501582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.501582 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -74.286 Base-Backbone interact. energy: -0.401 local terms energy: -79.088360 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -254.752167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.752167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.752167 (E_RNA) where: Base-Base interactions energy: -178.895 where: short stacking energy: -67.016 Base-Backbone interact. energy: -0.264 local terms energy: -75.592719 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -252.260924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.260924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.260924 (E_RNA) where: Base-Base interactions energy: -173.965 where: short stacking energy: -68.422 Base-Backbone interact. energy: -0.043 local terms energy: -78.253104 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -251.253381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.253381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.253381 (E_RNA) where: Base-Base interactions energy: -169.180 where: short stacking energy: -62.794 Base-Backbone interact. energy: -0.172 local terms energy: -81.901162 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -20.247 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: 465 Temperature: 1.200000 Total energy: -218.380588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.380588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.380588 (E_RNA) where: Base-Base interactions energy: -146.220 where: short stacking energy: -54.715 Base-Backbone interact. energy: -0.127 local terms energy: -72.032851 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -15.253 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -225.674867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.674867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.674867 (E_RNA) where: Base-Base interactions energy: -160.388 where: short stacking energy: -60.085 Base-Backbone interact. energy: -0.007 local terms energy: -65.280392 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -17.853 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: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -76.003987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.003987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.003987 (E_RNA) where: Base-Base interactions energy: -27.760 where: short stacking energy: -27.760 Base-Backbone interact. energy: -0.681 local terms energy: -47.563185 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -75.695760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.695760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.695760 (E_RNA) where: Base-Base interactions energy: -26.570 where: short stacking energy: -15.115 Base-Backbone interact. energy: 2.461 local terms energy: -51.587400 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -275.638163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.638163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.638163 (E_RNA) where: Base-Base interactions energy: -188.953 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.001 local terms energy: -86.684584 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -24.456 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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -262.347401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.347401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.347401 (E_RNA) where: Base-Base interactions energy: -178.246 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.001 local terms energy: -84.100048 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -261.275905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.275905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.275905 (E_RNA) where: Base-Base interactions energy: -174.298 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.138 local terms energy: -86.839876 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -264.646273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.646273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.646273 (E_RNA) where: Base-Base interactions energy: -178.172 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.082 local terms energy: -86.392818 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -249.322277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.322277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.322277 (E_RNA) where: Base-Base interactions energy: -172.512 where: short stacking energy: -67.683 Base-Backbone interact. energy: -0.106 local terms energy: -76.704326 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -245.100524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.100524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.100524 (E_RNA) where: Base-Base interactions energy: -181.794 where: short stacking energy: -72.564 Base-Backbone interact. energy: 0.457 local terms energy: -63.764071 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -8.297 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -245.858757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.858757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.858757 (E_RNA) where: Base-Base interactions energy: -178.748 where: short stacking energy: -68.865 Base-Backbone interact. energy: -0.012 local terms energy: -67.098522 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -192.450196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.450196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.450196 (E_RNA) where: Base-Base interactions energy: -123.072 where: short stacking energy: -52.097 Base-Backbone interact. energy: -0.152 local terms energy: -69.225771 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -76.906148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.906148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.906148 (E_RNA) where: Base-Base interactions energy: -18.975 where: short stacking energy: -19.475 Base-Backbone interact. energy: -0.225 local terms energy: -57.706049 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -72.759996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.759996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.759996 (E_RNA) where: Base-Base interactions energy: -26.258 where: short stacking energy: -23.398 Base-Backbone interact. energy: -0.175 local terms energy: -46.326953 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -265.979227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.979227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.979227 (E_RNA) where: Base-Base interactions energy: -185.060 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.001 local terms energy: -80.918292 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -22.886 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: 467 Temperature: 0.950000 Total energy: -269.650160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.650160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.650160 (E_RNA) where: Base-Base interactions energy: -184.300 where: short stacking energy: -71.930 Base-Backbone interact. energy: -0.029 local terms energy: -85.321745 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -259.073368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.073368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.073368 (E_RNA) where: Base-Base interactions energy: -178.505 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.069 local terms energy: -80.500029 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -257.096380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.096380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.096380 (E_RNA) where: Base-Base interactions energy: -177.255 where: short stacking energy: -69.244 Base-Backbone interact. energy: -0.002 local terms energy: -79.840179 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -23.262 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -251.617715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.617715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.617715 (E_RNA) where: Base-Base interactions energy: -173.306 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.627 local terms energy: -77.684705 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -247.961945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.961945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.961945 (E_RNA) where: Base-Base interactions energy: -174.991 where: short stacking energy: -66.755 Base-Backbone interact. energy: -0.027 local terms energy: -72.943822 where: bonds (distance) C4'-P energy: -9.638 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -245.777425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.777425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.777425 (E_RNA) where: Base-Base interactions energy: -172.229 where: short stacking energy: -66.080 Base-Backbone interact. energy: -0.012 local terms energy: -73.536315 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -205.198078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.198078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.198078 (E_RNA) where: Base-Base interactions energy: -135.306 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.132 local terms energy: -69.759812 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -9.491 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -14.598 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: 467 Temperature: 1.300000 Total energy: -77.888985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.888985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.888985 (E_RNA) where: Base-Base interactions energy: -21.983 where: short stacking energy: -16.404 Base-Backbone interact. energy: -0.195 local terms energy: -55.711130 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -77.027053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.027053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.027053 (E_RNA) where: Base-Base interactions energy: -34.445 where: short stacking energy: -21.363 Base-Backbone interact. energy: -1.004 local terms energy: -41.577586 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -6.679 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -273.425197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.425197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.425197 (E_RNA) where: Base-Base interactions energy: -187.910 where: short stacking energy: -73.725 Base-Backbone interact. energy: -0.000 local terms energy: -85.514964 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -11.408 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -270.210358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.210358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.210358 (E_RNA) where: Base-Base interactions energy: -191.779 where: short stacking energy: -81.327 Base-Backbone interact. energy: -0.001 local terms energy: -78.430190 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -260.160197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.160197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.160197 (E_RNA) where: Base-Base interactions energy: -178.336 where: short stacking energy: -70.684 Base-Backbone interact. energy: -0.002 local terms energy: -81.821709 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -251.573271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.573271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.573271 (E_RNA) where: Base-Base interactions energy: -173.419 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.028 local terms energy: -78.126544 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -9.384 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: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -252.754129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.754129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.754129 (E_RNA) where: Base-Base interactions energy: -172.657 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.594 local terms energy: -79.502820 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -253.216481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.216481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.216481 (E_RNA) where: Base-Base interactions energy: -175.999 where: short stacking energy: -70.025 Base-Backbone interact. energy: -0.111 local terms energy: -77.106087 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -20.308 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -221.860264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.860264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.860264 (E_RNA) where: Base-Base interactions energy: -154.736 where: short stacking energy: -58.713 Base-Backbone interact. energy: -1.343 local terms energy: -65.781881 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -15.083 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: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -222.321275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.321275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.321275 (E_RNA) where: Base-Base interactions energy: -155.200 where: short stacking energy: -62.623 Base-Backbone interact. energy: -0.009 local terms energy: -67.112318 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -85.047184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.047184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.047184 (E_RNA) where: Base-Base interactions energy: -32.168 where: short stacking energy: -27.413 Base-Backbone interact. energy: 0.088 local terms energy: -52.967694 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -83.137853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.137853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.137853 (E_RNA) where: Base-Base interactions energy: -28.555 where: short stacking energy: -26.963 Base-Backbone interact. energy: -0.150 local terms energy: -54.433641 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -8.379 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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -267.893065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.893065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.893065 (E_RNA) where: Base-Base interactions energy: -183.516 where: short stacking energy: -75.659 Base-Backbone interact. energy: -0.120 local terms energy: -84.257036 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -268.013423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.013423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.013423 (E_RNA) where: Base-Base interactions energy: -186.417 where: short stacking energy: -76.307 Base-Backbone interact. energy: -0.012 local terms energy: -81.585274 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -20.846 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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -259.033413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.033413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.033413 (E_RNA) where: Base-Base interactions energy: -183.543 where: short stacking energy: -72.193 Base-Backbone interact. energy: -0.107 local terms energy: -75.384114 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -23.435 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -261.512039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.512039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.512039 (E_RNA) where: Base-Base interactions energy: -180.934 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.034 local terms energy: -80.544119 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -255.725794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.725794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.725794 (E_RNA) where: Base-Base interactions energy: -181.657 where: short stacking energy: -72.116 Base-Backbone interact. energy: -0.073 local terms energy: -73.995550 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -254.172830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.172830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.172830 (E_RNA) where: Base-Base interactions energy: -174.255 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.862 local terms energy: -79.056206 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -21.815 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -225.457885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.457885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.457885 (E_RNA) where: Base-Base interactions energy: -156.469 where: short stacking energy: -59.583 Base-Backbone interact. energy: -0.001 local terms energy: -68.988348 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -9.318 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: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -226.508942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.508942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.508942 (E_RNA) where: Base-Base interactions energy: -162.678 where: short stacking energy: -56.868 Base-Backbone interact. energy: 4.265 local terms energy: -68.096484 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -109.397329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.397329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.397329 (E_RNA) where: Base-Base interactions energy: -56.727 where: short stacking energy: -33.901 Base-Backbone interact. energy: -0.012 local terms energy: -52.658447 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -82.033820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.033820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.033820 (E_RNA) where: Base-Base interactions energy: -30.758 where: short stacking energy: -29.041 Base-Backbone interact. energy: 0.226 local terms energy: -51.501745 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -270.096191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.096191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.096191 (E_RNA) where: Base-Base interactions energy: -184.215 where: short stacking energy: -73.857 Base-Backbone interact. energy: -0.001 local terms energy: -85.880034 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -268.930350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.930350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.930350 (E_RNA) where: Base-Base interactions energy: -185.503 where: short stacking energy: -80.817 Base-Backbone interact. energy: -0.004 local terms energy: -83.423791 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -262.171380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.171380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.171380 (E_RNA) where: Base-Base interactions energy: -183.879 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.002 local terms energy: -78.291167 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -21.995 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: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -257.545149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.545149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.545149 (E_RNA) where: Base-Base interactions energy: -174.643 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.575 local terms energy: -82.327616 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -232.549801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.549801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.549801 (E_RNA) where: Base-Base interactions energy: -160.428 where: short stacking energy: -60.091 Base-Backbone interact. energy: -0.160 local terms energy: -71.962613 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -247.466118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.466118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.466118 (E_RNA) where: Base-Base interactions energy: -176.239 where: short stacking energy: -67.008 Base-Backbone interact. energy: -1.041 local terms energy: -70.185436 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -242.345163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.345163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.345163 (E_RNA) where: Base-Base interactions energy: -176.659 where: short stacking energy: -63.079 Base-Backbone interact. energy: -0.014 local terms energy: -65.672327 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -219.550641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.550641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.550641 (E_RNA) where: Base-Base interactions energy: -149.307 where: short stacking energy: -59.514 Base-Backbone interact. energy: -0.098 local terms energy: -70.145317 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -86.148783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.148783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.148783 (E_RNA) where: Base-Base interactions energy: -31.644 where: short stacking energy: -31.644 Base-Backbone interact. energy: -0.099 local terms energy: -54.404865 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -8.197 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -83.771153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.771153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.771153 (E_RNA) where: Base-Base interactions energy: -37.614 where: short stacking energy: -24.401 Base-Backbone interact. energy: 0.129 local terms energy: -46.286151 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: 2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -269.835525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.835525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835525 (E_RNA) where: Base-Base interactions energy: -193.034 where: short stacking energy: -77.273 Base-Backbone interact. energy: -0.037 local terms energy: -76.765209 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -21.754 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -260.028108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.028108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.028108 (E_RNA) where: Base-Base interactions energy: -180.719 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.001 local terms energy: -79.308754 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -262.620995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.620995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.620995 (E_RNA) where: Base-Base interactions energy: -177.983 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.043 local terms energy: -84.594651 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -249.202108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.202108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.202108 (E_RNA) where: Base-Base interactions energy: -176.834 where: short stacking energy: -67.808 Base-Backbone interact. energy: 0.074 local terms energy: -72.442374 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -250.780623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.780623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.780623 (E_RNA) where: Base-Base interactions energy: -177.554 where: short stacking energy: -70.957 Base-Backbone interact. energy: -0.266 local terms energy: -72.960382 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -251.639931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.639931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.639931 (E_RNA) where: Base-Base interactions energy: -175.694 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.004 local terms energy: -75.941620 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -234.096665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.096665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.096665 (E_RNA) where: Base-Base interactions energy: -165.929 where: short stacking energy: -69.448 Base-Backbone interact. energy: -0.011 local terms energy: -68.156880 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -18.869 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -203.564981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.564981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.564981 (E_RNA) where: Base-Base interactions energy: -142.499 where: short stacking energy: -62.905 Base-Backbone interact. energy: 0.270 local terms energy: -61.336015 where: bonds (distance) C4'-P energy: -5.457 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -9.584 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -83.242821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.242821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.242821 (E_RNA) where: Base-Base interactions energy: -32.508 where: short stacking energy: -29.692 Base-Backbone interact. energy: -1.109 local terms energy: -49.626467 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -11.300 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: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -78.199715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.199715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.199715 (E_RNA) where: Base-Base interactions energy: -34.406 where: short stacking energy: -24.011 Base-Backbone interact. energy: -0.221 local terms energy: -43.571763 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -9.826 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: 0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -263.597067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.597067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.597067 (E_RNA) where: Base-Base interactions energy: -182.573 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.008 local terms energy: -81.015228 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -19.513 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: 472 Temperature: 0.950000 Total energy: -260.981862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.981862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.981862 (E_RNA) where: Base-Base interactions energy: -185.404 where: short stacking energy: -72.271 Base-Backbone interact. energy: -0.007 local terms energy: -75.571416 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -260.916895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.916895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.916895 (E_RNA) where: Base-Base interactions energy: -178.976 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.138 local terms energy: -81.802421 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -262.896976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.896976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.896976 (E_RNA) where: Base-Base interactions energy: -180.078 where: short stacking energy: -77.843 Base-Backbone interact. energy: -0.008 local terms energy: -82.810250 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -24.019 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: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -258.983163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.983163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.983163 (E_RNA) where: Base-Base interactions energy: -183.793 where: short stacking energy: -73.432 Base-Backbone interact. energy: 0.387 local terms energy: -75.576587 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -21.901 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -240.227072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.227072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.227072 (E_RNA) where: Base-Base interactions energy: -166.138 where: short stacking energy: -74.580 Base-Backbone interact. energy: -0.080 local terms energy: -74.008545 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -19.165 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: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -231.076521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.076521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.076521 (E_RNA) where: Base-Base interactions energy: -171.028 where: short stacking energy: -63.744 Base-Backbone interact. energy: 0.069 local terms energy: -60.117754 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -227.559057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.559057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.559057 (E_RNA) where: Base-Base interactions energy: -157.321 where: short stacking energy: -62.589 Base-Backbone interact. energy: -0.107 local terms energy: -70.131349 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -19.234 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: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -82.523089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.523089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.523089 (E_RNA) where: Base-Base interactions energy: -38.420 where: short stacking energy: -27.162 Base-Backbone interact. energy: -0.019 local terms energy: -44.084109 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -79.481428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.481428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.481428 (E_RNA) where: Base-Base interactions energy: -26.178 where: short stacking energy: -22.668 Base-Backbone interact. energy: -0.428 local terms energy: -52.875336 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -7.332 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -272.104257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.104257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.104257 (E_RNA) where: Base-Base interactions energy: -188.387 where: short stacking energy: -74.795 Base-Backbone interact. energy: -0.012 local terms energy: -83.704928 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -21.198 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -266.344875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.344875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.344875 (E_RNA) where: Base-Base interactions energy: -183.785 where: short stacking energy: -74.167 Base-Backbone interact. energy: 0.281 local terms energy: -82.839951 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -22.094 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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -266.586633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.586633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.586633 (E_RNA) where: Base-Base interactions energy: -181.025 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.001 local terms energy: -85.561471 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -24.014 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -264.304947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.304947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.304947 (E_RNA) where: Base-Base interactions energy: -187.857 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.056 local terms energy: -76.392013 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -253.526944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.526944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.526944 (E_RNA) where: Base-Base interactions energy: -179.612 where: short stacking energy: -66.770 Base-Backbone interact. energy: 1.165 local terms energy: -75.080371 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -18.427 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -233.650355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.650355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.650355 (E_RNA) where: Base-Base interactions energy: -155.114 where: short stacking energy: -59.033 Base-Backbone interact. energy: -0.007 local terms energy: -78.529145 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -247.367887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.367887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.367887 (E_RNA) where: Base-Base interactions energy: -169.530 where: short stacking energy: -66.803 Base-Backbone interact. energy: 0.103 local terms energy: -77.940852 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -225.475304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.475304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.475304 (E_RNA) where: Base-Base interactions energy: -148.518 where: short stacking energy: -55.326 Base-Backbone interact. energy: -0.110 local terms energy: -76.847260 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -78.090039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.090039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.090039 (E_RNA) where: Base-Base interactions energy: -26.716 where: short stacking energy: -15.956 Base-Backbone interact. energy: -0.918 local terms energy: -50.456107 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: 4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -83.183893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.183893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.183893 (E_RNA) where: Base-Base interactions energy: -29.871 where: short stacking energy: -19.913 Base-Backbone interact. energy: -0.421 local terms energy: -52.891610 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -274.690295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.690295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.690295 (E_RNA) where: Base-Base interactions energy: -195.306 where: short stacking energy: -78.554 Base-Backbone interact. energy: -0.045 local terms energy: -79.339268 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -267.655221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.655221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.655221 (E_RNA) where: Base-Base interactions energy: -185.153 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.001 local terms energy: -82.500882 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -22.437 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: 474 Temperature: 1.000000 Total energy: -270.249048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.249048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.249048 (E_RNA) where: Base-Base interactions energy: -185.573 where: short stacking energy: -75.613 Base-Backbone interact. energy: -0.042 local terms energy: -84.634035 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -261.701535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.701535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.701535 (E_RNA) where: Base-Base interactions energy: -179.974 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.100 local terms energy: -81.627836 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -23.975 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -244.020112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.020112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.020112 (E_RNA) where: Base-Base interactions energy: -177.622 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.021 local terms energy: -66.377471 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -228.672300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.672300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.672300 (E_RNA) where: Base-Base interactions energy: -161.066 where: short stacking energy: -66.855 Base-Backbone interact. energy: -0.289 local terms energy: -67.317431 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -16.550 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: 474 Temperature: 1.200000 Total energy: -229.109930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.109930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.109930 (E_RNA) where: Base-Base interactions energy: -160.611 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.023 local terms energy: -68.475274 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -232.493083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.493083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.493083 (E_RNA) where: Base-Base interactions energy: -157.994 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.114 local terms energy: -74.384896 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -78.801960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.801960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.801960 (E_RNA) where: Base-Base interactions energy: -28.559 where: short stacking energy: -25.863 Base-Backbone interact. energy: -0.091 local terms energy: -50.151936 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -5.366 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -72.659823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.659823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.659823 (E_RNA) where: Base-Base interactions energy: -36.069 where: short stacking energy: -25.181 Base-Backbone interact. energy: -0.254 local terms energy: -36.336316 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -3.692 flat angles P-C4'-P energy: -3.338 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -267.714636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.714636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.714636 (E_RNA) where: Base-Base interactions energy: -185.406 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.101 local terms energy: -82.207181 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -21.896 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: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -277.169706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.169706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.169706 (E_RNA) where: Base-Base interactions energy: -192.163 where: short stacking energy: -79.504 Base-Backbone interact. energy: -0.026 local terms energy: -84.980452 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -14.051 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: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -264.396913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.396913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.396913 (E_RNA) where: Base-Base interactions energy: -187.096 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.000 local terms energy: -77.301203 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -259.460095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.460095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.460095 (E_RNA) where: Base-Base interactions energy: -182.352 where: short stacking energy: -70.705 Base-Backbone interact. energy: -0.018 local terms energy: -77.089560 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -252.268515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.268515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.268515 (E_RNA) where: Base-Base interactions energy: -178.991 where: short stacking energy: -70.866 Base-Backbone interact. energy: 0.654 local terms energy: -73.932123 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -251.094094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.094094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.094094 (E_RNA) where: Base-Base interactions energy: -172.434 where: short stacking energy: -63.655 Base-Backbone interact. energy: -0.005 local terms energy: -78.655812 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -237.138876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.138876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.138876 (E_RNA) where: Base-Base interactions energy: -171.200 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.423 local terms energy: -65.515730 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -10.321 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -224.376190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.376190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.376190 (E_RNA) where: Base-Base interactions energy: -157.960 where: short stacking energy: -54.791 Base-Backbone interact. energy: -0.190 local terms energy: -66.226003 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -79.936684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.936684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.936684 (E_RNA) where: Base-Base interactions energy: -24.049 where: short stacking energy: -24.049 Base-Backbone interact. energy: -0.133 local terms energy: -55.754656 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -8.632 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -5.657 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: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -84.155183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155183 (E_RNA) where: Base-Base interactions energy: -27.438 where: short stacking energy: -19.170 Base-Backbone interact. energy: -0.487 local terms energy: -56.230190 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -270.192852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.192852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.192852 (E_RNA) where: Base-Base interactions energy: -191.055 where: short stacking energy: -79.028 Base-Backbone interact. energy: -0.101 local terms energy: -79.036536 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -268.668048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.668048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.668048 (E_RNA) where: Base-Base interactions energy: -187.289 where: short stacking energy: -72.452 Base-Backbone interact. energy: 0.404 local terms energy: -81.782620 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -264.171504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.171504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.171504 (E_RNA) where: Base-Base interactions energy: -184.205 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.002 local terms energy: -79.964794 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -259.158152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.158152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.158152 (E_RNA) where: Base-Base interactions energy: -182.221 where: short stacking energy: -69.517 Base-Backbone interact. energy: -0.022 local terms energy: -76.914934 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -15.664 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: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -251.817399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.817399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.817399 (E_RNA) where: Base-Base interactions energy: -177.828 where: short stacking energy: -65.439 Base-Backbone interact. energy: 1.159 local terms energy: -75.148684 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -19.773 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -239.382808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.382808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.382808 (E_RNA) where: Base-Base interactions energy: -162.755 where: short stacking energy: -63.161 Base-Backbone interact. energy: 0.028 local terms energy: -76.655069 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -20.541 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -231.274208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.274208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.274208 (E_RNA) where: Base-Base interactions energy: -162.071 where: short stacking energy: -65.942 Base-Backbone interact. energy: -0.014 local terms energy: -69.189787 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -232.082018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.082018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.082018 (E_RNA) where: Base-Base interactions energy: -170.161 where: short stacking energy: -64.405 Base-Backbone interact. energy: -0.103 local terms energy: -61.818317 where: bonds (distance) C4'-P energy: -8.219 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -10.643 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -92.294957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.294957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.294957 (E_RNA) where: Base-Base interactions energy: -47.256 where: short stacking energy: -35.410 Base-Backbone interact. energy: -0.060 local terms energy: -44.978494 where: bonds (distance) C4'-P energy: -7.494 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -0.966 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -76.079274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.079274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.079274 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -29.955 Base-Backbone interact. energy: -0.582 local terms energy: -42.688890 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -3.739 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -268.873849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.873849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.873849 (E_RNA) where: Base-Base interactions energy: -187.976 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.004 local terms energy: -80.894595 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -265.925994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.925994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.925994 (E_RNA) where: Base-Base interactions energy: -184.786 where: short stacking energy: -72.909 Base-Backbone interact. energy: 0.368 local terms energy: -81.507590 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -262.702444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.702444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.702444 (E_RNA) where: Base-Base interactions energy: -180.160 where: short stacking energy: -73.707 Base-Backbone interact. energy: -0.328 local terms energy: -82.214910 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -256.144855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.144855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.144855 (E_RNA) where: Base-Base interactions energy: -175.139 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.330 local terms energy: -80.675809 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -19.741 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: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -255.219448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.219448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.219448 (E_RNA) where: Base-Base interactions energy: -180.135 where: short stacking energy: -67.024 Base-Backbone interact. energy: -0.000 local terms energy: -75.084529 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -247.861363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.861363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.861363 (E_RNA) where: Base-Base interactions energy: -171.733 where: short stacking energy: -67.713 Base-Backbone interact. energy: -0.003 local terms energy: -76.124902 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -241.723806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.723806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.723806 (E_RNA) where: Base-Base interactions energy: -170.424 where: short stacking energy: -59.014 Base-Backbone interact. energy: -0.009 local terms energy: -71.290770 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -218.795820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.795820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.795820 (E_RNA) where: Base-Base interactions energy: -150.376 where: short stacking energy: -57.922 Base-Backbone interact. energy: -0.134 local terms energy: -68.284978 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -6.048 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: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -76.940143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.940143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.940143 (E_RNA) where: Base-Base interactions energy: -32.655 where: short stacking energy: -27.709 Base-Backbone interact. energy: -0.229 local terms energy: -44.056024 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: 0.766 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: 477 Temperature: 1.350000 Total energy: -82.310479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.310479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.310479 (E_RNA) where: Base-Base interactions energy: -27.890 where: short stacking energy: -24.968 Base-Backbone interact. energy: -0.129 local terms energy: -54.290729 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -266.784997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.784997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.784997 (E_RNA) where: Base-Base interactions energy: -187.836 where: short stacking energy: -76.517 Base-Backbone interact. energy: -0.000 local terms energy: -78.948891 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -269.388352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.388352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.388352 (E_RNA) where: Base-Base interactions energy: -189.494 where: short stacking energy: -70.382 Base-Backbone interact. energy: -0.010 local terms energy: -79.885032 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -268.056529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.056529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.056529 (E_RNA) where: Base-Base interactions energy: -187.392 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.003 local terms energy: -80.660954 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -22.954 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: 478 Temperature: 1.050000 Total energy: -262.433987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.433987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.433987 (E_RNA) where: Base-Base interactions energy: -181.569 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.002 local terms energy: -80.863133 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -258.663641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.663641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.663641 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -71.561 Base-Backbone interact. energy: -0.003 local terms energy: -80.091062 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -8.479 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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -244.565163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.565163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.565163 (E_RNA) where: Base-Base interactions energy: -169.798 where: short stacking energy: -63.467 Base-Backbone interact. energy: -0.027 local terms energy: -74.739810 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -238.937984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.937984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.937984 (E_RNA) where: Base-Base interactions energy: -169.210 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.257 local terms energy: -69.471070 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -222.749502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.749502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.749502 (E_RNA) where: Base-Base interactions energy: -162.127 where: short stacking energy: -61.669 Base-Backbone interact. energy: 2.329 local terms energy: -62.951845 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -91.617116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.617116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.617116 (E_RNA) where: Base-Base interactions energy: -42.004 where: short stacking energy: -19.367 Base-Backbone interact. energy: 0.498 local terms energy: -50.111028 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -0.628 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -70.959464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.959464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.959464 (E_RNA) where: Base-Base interactions energy: -25.672 where: short stacking energy: -13.653 Base-Backbone interact. energy: -2.840 local terms energy: -42.447415 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: 5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -273.190573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.190573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.190573 (E_RNA) where: Base-Base interactions energy: -189.995 where: short stacking energy: -75.440 Base-Backbone interact. energy: -0.000 local terms energy: -83.195275 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -263.568464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.568464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.568464 (E_RNA) where: Base-Base interactions energy: -183.662 where: short stacking energy: -73.607 Base-Backbone interact. energy: -0.157 local terms energy: -79.749734 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -23.362 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -266.582352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.582352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.582352 (E_RNA) where: Base-Base interactions energy: -183.663 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.070 local terms energy: -82.849714 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -10.711 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -263.455772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.455772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.455772 (E_RNA) where: Base-Base interactions energy: -186.913 where: short stacking energy: -69.317 Base-Backbone interact. energy: -0.004 local terms energy: -76.538247 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -262.326510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.326510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.326510 (E_RNA) where: Base-Base interactions energy: -186.897 where: short stacking energy: -80.711 Base-Backbone interact. energy: 0.824 local terms energy: -76.254160 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -255.317754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.317754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.317754 (E_RNA) where: Base-Base interactions energy: -183.078 where: short stacking energy: -73.802 Base-Backbone interact. energy: -0.080 local terms energy: -72.160141 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -236.400329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.400329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.400329 (E_RNA) where: Base-Base interactions energy: -165.540 where: short stacking energy: -67.224 Base-Backbone interact. energy: -0.001 local terms energy: -70.858744 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -231.807692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.807692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.807692 (E_RNA) where: Base-Base interactions energy: -155.551 where: short stacking energy: -70.345 Base-Backbone interact. energy: -0.002 local terms energy: -76.253900 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -87.863453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.863453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.863453 (E_RNA) where: Base-Base interactions energy: -41.399 where: short stacking energy: -37.918 Base-Backbone interact. energy: -0.100 local terms energy: -46.364102 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -8.431 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -83.003448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.003448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.003448 (E_RNA) where: Base-Base interactions energy: -27.263 where: short stacking energy: -27.263 Base-Backbone interact. energy: -0.066 local terms energy: -55.674438 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -268.655328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.655328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.655328 (E_RNA) where: Base-Base interactions energy: -186.039 where: short stacking energy: -74.670 Base-Backbone interact. energy: -0.002 local terms energy: -82.614183 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -265.112862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.112862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.112862 (E_RNA) where: Base-Base interactions energy: -183.795 where: short stacking energy: -75.786 Base-Backbone interact. energy: -0.006 local terms energy: -81.311684 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -258.340522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.340522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.340522 (E_RNA) where: Base-Base interactions energy: -179.624 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.146 local terms energy: -78.570759 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -257.293877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.293877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.293877 (E_RNA) where: Base-Base interactions energy: -176.900 where: short stacking energy: -69.105 Base-Backbone interact. energy: -0.027 local terms energy: -80.366563 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -22.971 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: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -251.259943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.259943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.259943 (E_RNA) where: Base-Base interactions energy: -177.061 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.001 local terms energy: -74.197946 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -249.571095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.571095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.571095 (E_RNA) where: Base-Base interactions energy: -173.465 where: short stacking energy: -61.058 Base-Backbone interact. energy: -0.001 local terms energy: -76.105018 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -238.318212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.318212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.318212 (E_RNA) where: Base-Base interactions energy: -160.614 where: short stacking energy: -64.900 Base-Backbone interact. energy: 1.421 local terms energy: -79.124910 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -235.952635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.952635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.952635 (E_RNA) where: Base-Base interactions energy: -161.066 where: short stacking energy: -58.976 Base-Backbone interact. energy: -0.016 local terms energy: -74.870104 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -79.845679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.845679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.845679 (E_RNA) where: Base-Base interactions energy: -38.753 where: short stacking energy: -38.753 Base-Backbone interact. energy: -0.185 local terms energy: -40.907023 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -11.165 flat angles C4'-P-C4' energy: -8.064 flat angles P-C4'-P energy: -2.170 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: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -80.791305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.791305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.791305 (E_RNA) where: Base-Base interactions energy: -27.202 where: short stacking energy: -25.867 Base-Backbone interact. energy: -0.008 local terms energy: -53.582178 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -9.574 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -271.447505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.447505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.447505 (E_RNA) where: Base-Base interactions energy: -190.068 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.157 local terms energy: -81.222357 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -22.560 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -266.290620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.290620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.290620 (E_RNA) where: Base-Base interactions energy: -185.840 where: short stacking energy: -71.198 Base-Backbone interact. energy: -0.188 local terms energy: -80.262367 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -250.516703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.516703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.516703 (E_RNA) where: Base-Base interactions energy: -169.144 where: short stacking energy: -72.612 Base-Backbone interact. energy: -0.049 local terms energy: -81.323161 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -255.609664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.609664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.609664 (E_RNA) where: Base-Base interactions energy: -177.470 where: short stacking energy: -77.545 Base-Backbone interact. energy: -0.022 local terms energy: -78.118062 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -244.443945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.443945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.443945 (E_RNA) where: Base-Base interactions energy: -172.377 where: short stacking energy: -64.185 Base-Backbone interact. energy: -0.002 local terms energy: -72.065169 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -246.821965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.821965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.821965 (E_RNA) where: Base-Base interactions energy: -173.358 where: short stacking energy: -64.147 Base-Backbone interact. energy: -0.014 local terms energy: -73.450110 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -243.772204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.772204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.772204 (E_RNA) where: Base-Base interactions energy: -166.487 where: short stacking energy: -64.433 Base-Backbone interact. energy: -0.061 local terms energy: -77.223650 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -238.842807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.842807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.842807 (E_RNA) where: Base-Base interactions energy: -166.109 where: short stacking energy: -61.710 Base-Backbone interact. energy: -0.005 local terms energy: -72.728421 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -80.116631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.116631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.116631 (E_RNA) where: Base-Base interactions energy: -30.093 where: short stacking energy: -27.588 Base-Backbone interact. energy: -0.195 local terms energy: -49.828078 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -78.989067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.989067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.989067 (E_RNA) where: Base-Base interactions energy: -37.447 where: short stacking energy: -23.467 Base-Backbone interact. energy: -0.237 local terms energy: -41.305091 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: 2.363 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: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -268.021454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.021454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.021454 (E_RNA) where: Base-Base interactions energy: -181.565 where: short stacking energy: -75.813 Base-Backbone interact. energy: -0.122 local terms energy: -86.334735 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -264.087349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.087349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.087349 (E_RNA) where: Base-Base interactions energy: -190.531 where: short stacking energy: -74.523 Base-Backbone interact. energy: -0.012 local terms energy: -73.544699 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -22.059 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: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -261.989319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.989319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.989319 (E_RNA) where: Base-Base interactions energy: -181.371 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.001 local terms energy: -80.617441 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -259.777861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.777861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.777861 (E_RNA) where: Base-Base interactions energy: -179.554 where: short stacking energy: -70.227 Base-Backbone interact. energy: -0.011 local terms energy: -80.212271 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -256.111364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.111364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.111364 (E_RNA) where: Base-Base interactions energy: -182.603 where: short stacking energy: -72.499 Base-Backbone interact. energy: -0.043 local terms energy: -73.465418 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -10.067 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: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -246.381078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.381078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.381078 (E_RNA) where: Base-Base interactions energy: -166.350 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.010 local terms energy: -80.021656 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -246.275290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.275290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.275290 (E_RNA) where: Base-Base interactions energy: -169.221 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.167 local terms energy: -76.886394 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -230.467369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.467369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.467369 (E_RNA) where: Base-Base interactions energy: -157.181 where: short stacking energy: -63.298 Base-Backbone interact. energy: -0.095 local terms energy: -73.191388 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -8.421 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: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -77.731168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.731168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.731168 (E_RNA) where: Base-Base interactions energy: -28.891 where: short stacking energy: -19.913 Base-Backbone interact. energy: -0.153 local terms energy: -48.687187 where: bonds (distance) C4'-P energy: -6.571 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -70.213479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.213479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.213479 (E_RNA) where: Base-Base interactions energy: -19.710 where: short stacking energy: -19.710 Base-Backbone interact. energy: -0.136 local terms energy: -50.367175 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -274.708778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.708778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.708778 (E_RNA) where: Base-Base interactions energy: -189.242 where: short stacking energy: -73.913 Base-Backbone interact. energy: -0.108 local terms energy: -85.358119 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -270.925116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.925116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.925116 (E_RNA) where: Base-Base interactions energy: -183.118 where: short stacking energy: -77.533 Base-Backbone interact. energy: -0.135 local terms energy: -87.671773 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -265.757279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.757279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.757279 (E_RNA) where: Base-Base interactions energy: -189.438 where: short stacking energy: -73.069 Base-Backbone interact. energy: -0.002 local terms energy: -76.316747 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -261.439807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.439807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.439807 (E_RNA) where: Base-Base interactions energy: -181.741 where: short stacking energy: -74.448 Base-Backbone interact. energy: -0.001 local terms energy: -79.697292 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -248.191435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.191435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.191435 (E_RNA) where: Base-Base interactions energy: -177.041 where: short stacking energy: -68.291 Base-Backbone interact. energy: 0.864 local terms energy: -72.014173 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -246.268058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.268058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.268058 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -66.972 Base-Backbone interact. energy: -0.005 local terms energy: -81.997396 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -250.733527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.733527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.733527 (E_RNA) where: Base-Base interactions energy: -176.637 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.019 local terms energy: -74.077295 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -216.667362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.667362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.667362 (E_RNA) where: Base-Base interactions energy: -149.650 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.247 local terms energy: -66.770859 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -81.098601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.098601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.098601 (E_RNA) where: Base-Base interactions energy: -24.179 where: short stacking energy: -24.179 Base-Backbone interact. energy: -0.096 local terms energy: -56.823167 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -79.007284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.007284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.007284 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -16.444 Base-Backbone interact. energy: -0.543 local terms energy: -39.694742 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: 2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -273.419592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.419592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.419592 (E_RNA) where: Base-Base interactions energy: -188.054 where: short stacking energy: -78.127 Base-Backbone interact. energy: -0.093 local terms energy: -85.272167 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -24.150 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: 484 Temperature: 0.950000 Total energy: -259.223570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.223570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.223570 (E_RNA) where: Base-Base interactions energy: -182.318 where: short stacking energy: -70.815 Base-Backbone interact. energy: -0.448 local terms energy: -76.457903 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -268.798482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.798482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.798482 (E_RNA) where: Base-Base interactions energy: -188.584 where: short stacking energy: -76.024 Base-Backbone interact. energy: -0.004 local terms energy: -80.210219 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -259.442361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.442361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.442361 (E_RNA) where: Base-Base interactions energy: -190.530 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.008 local terms energy: -68.904195 where: bonds (distance) C4'-P energy: -7.225 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -256.574800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.574800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.574800 (E_RNA) where: Base-Base interactions energy: -181.928 where: short stacking energy: -73.654 Base-Backbone interact. energy: 0.248 local terms energy: -74.895220 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -19.786 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: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -247.287580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.287580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.287580 (E_RNA) where: Base-Base interactions energy: -175.155 where: short stacking energy: -70.838 Base-Backbone interact. energy: -0.001 local terms energy: -72.131341 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -22.555 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -228.109325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.109325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.109325 (E_RNA) where: Base-Base interactions energy: -154.923 where: short stacking energy: -59.620 Base-Backbone interact. energy: -0.464 local terms energy: -72.721535 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -222.476996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.476996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.476996 (E_RNA) where: Base-Base interactions energy: -159.207 where: short stacking energy: -60.947 Base-Backbone interact. energy: -0.357 local terms energy: -62.912914 where: bonds (distance) C4'-P energy: -8.491 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -20.299 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: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -100.700576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.700576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.700576 (E_RNA) where: Base-Base interactions energy: -45.840 where: short stacking energy: -30.401 Base-Backbone interact. energy: -1.176 local terms energy: -53.684601 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -9.871 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -77.607290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.607290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.607290 (E_RNA) where: Base-Base interactions energy: -38.967 where: short stacking energy: -30.711 Base-Backbone interact. energy: -0.203 local terms energy: -38.437614 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -6.421 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -268.846955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.846955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.846955 (E_RNA) where: Base-Base interactions energy: -190.277 where: short stacking energy: -78.002 Base-Backbone interact. energy: -0.100 local terms energy: -78.469946 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -23.033 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: 485 Temperature: 0.950000 Total energy: -262.252739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.252739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.252739 (E_RNA) where: Base-Base interactions energy: -178.588 where: short stacking energy: -66.963 Base-Backbone interact. energy: -0.068 local terms energy: -83.596614 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -22.035 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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -259.014788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.014788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.014788 (E_RNA) where: Base-Base interactions energy: -180.962 where: short stacking energy: -75.729 Base-Backbone interact. energy: -0.076 local terms energy: -77.976995 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -22.063 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: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -250.479017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.479017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.479017 (E_RNA) where: Base-Base interactions energy: -171.449 where: short stacking energy: -68.950 Base-Backbone interact. energy: -0.100 local terms energy: -78.930868 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -258.183128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.183128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.183128 (E_RNA) where: Base-Base interactions energy: -178.309 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.094 local terms energy: -79.780239 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -247.840653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.840653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.840653 (E_RNA) where: Base-Base interactions energy: -168.017 where: short stacking energy: -65.480 Base-Backbone interact. energy: -0.049 local terms energy: -79.774401 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -227.999179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.999179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.999179 (E_RNA) where: Base-Base interactions energy: -156.920 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.620 local terms energy: -70.459993 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -236.205211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.205211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.205211 (E_RNA) where: Base-Base interactions energy: -165.912 where: short stacking energy: -67.293 Base-Backbone interact. energy: 1.960 local terms energy: -72.253815 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -102.141742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.141742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.141742 (E_RNA) where: Base-Base interactions energy: -51.339 where: short stacking energy: -28.321 Base-Backbone interact. energy: 1.118 local terms energy: -51.921322 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -71.676639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.676639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.676639 (E_RNA) where: Base-Base interactions energy: -20.038 where: short stacking energy: -17.791 Base-Backbone interact. energy: -0.026 local terms energy: -51.612547 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: 1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -267.919122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.919122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.919122 (E_RNA) where: Base-Base interactions energy: -185.654 where: short stacking energy: -76.199 Base-Backbone interact. energy: -0.103 local terms energy: -82.161758 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -252.487959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.487959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.487959 (E_RNA) where: Base-Base interactions energy: -173.338 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.458 local terms energy: -78.692073 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -20.546 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: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -258.274677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.274677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.274677 (E_RNA) where: Base-Base interactions energy: -182.261 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.002 local terms energy: -76.012062 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -256.517948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.517948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.517948 (E_RNA) where: Base-Base interactions energy: -174.766 where: short stacking energy: -70.844 Base-Backbone interact. energy: 0.065 local terms energy: -81.816414 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -250.678282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.678282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.678282 (E_RNA) where: Base-Base interactions energy: -180.521 where: short stacking energy: -75.247 Base-Backbone interact. energy: -0.012 local terms energy: -70.144932 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -257.537599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.537599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.537599 (E_RNA) where: Base-Base interactions energy: -178.732 where: short stacking energy: -72.616 Base-Backbone interact. energy: 0.264 local terms energy: -79.068816 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -246.636257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.636257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.636257 (E_RNA) where: Base-Base interactions energy: -164.090 where: short stacking energy: -67.832 Base-Backbone interact. energy: -0.002 local terms energy: -82.544211 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -19.160 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -233.345618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.345618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.345618 (E_RNA) where: Base-Base interactions energy: -167.956 where: short stacking energy: -65.911 Base-Backbone interact. energy: 0.028 local terms energy: -65.418278 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -96.693995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.693995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.693995 (E_RNA) where: Base-Base interactions energy: -37.742 where: short stacking energy: -35.710 Base-Backbone interact. energy: -0.074 local terms energy: -58.877952 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -95.790507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.790507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.790507 (E_RNA) where: Base-Base interactions energy: -50.469 where: short stacking energy: -29.291 Base-Backbone interact. energy: -0.385 local terms energy: -44.937342 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -271.537172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.537172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.537172 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -76.313 Base-Backbone interact. energy: -0.053 local terms energy: -84.633852 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -23.917 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: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -256.451396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.451396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.451396 (E_RNA) where: Base-Base interactions energy: -181.501 where: short stacking energy: -69.406 Base-Backbone interact. energy: 0.862 local terms energy: -75.812136 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -267.680409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.680409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.680409 (E_RNA) where: Base-Base interactions energy: -183.983 where: short stacking energy: -72.969 Base-Backbone interact. energy: 1.445 local terms energy: -85.142406 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -25.363 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: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -260.930608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.930608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.930608 (E_RNA) where: Base-Base interactions energy: -184.372 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.087 local terms energy: -76.471924 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -7.045 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: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -244.832396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.832396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.832396 (E_RNA) where: Base-Base interactions energy: -163.973 where: short stacking energy: -66.291 Base-Backbone interact. energy: -0.042 local terms energy: -80.817891 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -248.126375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.126375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.126375 (E_RNA) where: Base-Base interactions energy: -169.493 where: short stacking energy: -69.362 Base-Backbone interact. energy: -0.095 local terms energy: -78.538927 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -24.370 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: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -260.148946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.148946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.148946 (E_RNA) where: Base-Base interactions energy: -181.592 where: short stacking energy: -69.837 Base-Backbone interact. energy: 0.016 local terms energy: -78.572889 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -240.988750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.988750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.988750 (E_RNA) where: Base-Base interactions energy: -169.371 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.007 local terms energy: -71.610792 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -88.614275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.614275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.614275 (E_RNA) where: Base-Base interactions energy: -33.187 where: short stacking energy: -29.375 Base-Backbone interact. energy: -0.024 local terms energy: -55.403769 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -83.920512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.920512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.920512 (E_RNA) where: Base-Base interactions energy: -32.075 where: short stacking energy: -27.157 Base-Backbone interact. energy: -0.251 local terms energy: -51.593802 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -1.769 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: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -265.834264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.834264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.834264 (E_RNA) where: Base-Base interactions energy: -183.800 where: short stacking energy: -68.860 Base-Backbone interact. energy: 0.298 local terms energy: -82.332433 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -20.522 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: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -268.468213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.468213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.468213 (E_RNA) where: Base-Base interactions energy: -186.197 where: short stacking energy: -75.780 Base-Backbone interact. energy: -0.280 local terms energy: -81.991528 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -260.854869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.854869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.854869 (E_RNA) where: Base-Base interactions energy: -181.920 where: short stacking energy: -74.386 Base-Backbone interact. energy: -0.099 local terms energy: -78.836280 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -21.719 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -260.687969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.687969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.687969 (E_RNA) where: Base-Base interactions energy: -184.811 where: short stacking energy: -79.038 Base-Backbone interact. energy: 0.904 local terms energy: -76.781323 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -250.869242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.869242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.869242 (E_RNA) where: Base-Base interactions energy: -178.483 where: short stacking energy: -65.928 Base-Backbone interact. energy: 0.624 local terms energy: -73.010022 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -253.769424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.769424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.769424 (E_RNA) where: Base-Base interactions energy: -177.981 where: short stacking energy: -71.882 Base-Backbone interact. energy: -0.002 local terms energy: -75.786365 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -228.344619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.344619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.344619 (E_RNA) where: Base-Base interactions energy: -160.643 where: short stacking energy: -63.963 Base-Backbone interact. energy: -0.002 local terms energy: -67.699373 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -9.504 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -215.023306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.023306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.023306 (E_RNA) where: Base-Base interactions energy: -156.684 where: short stacking energy: -56.579 Base-Backbone interact. energy: -0.066 local terms energy: -58.273797 where: bonds (distance) C4'-P energy: -7.830 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -85.393600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.393600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.393600 (E_RNA) where: Base-Base interactions energy: -28.739 where: short stacking energy: -23.419 Base-Backbone interact. energy: -0.447 local terms energy: -56.208184 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: 4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -79.825592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.825592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.825592 (E_RNA) where: Base-Base interactions energy: -35.689 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.259 local terms energy: -43.877635 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -269.618857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.618857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.618857 (E_RNA) where: Base-Base interactions energy: -185.227 where: short stacking energy: -76.769 Base-Backbone interact. energy: -0.008 local terms energy: -84.383825 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -272.974745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.974745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.974745 (E_RNA) where: Base-Base interactions energy: -190.647 where: short stacking energy: -75.408 Base-Backbone interact. energy: -0.287 local terms energy: -82.039963 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -24.032 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: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -261.832975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.832975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.832975 (E_RNA) where: Base-Base interactions energy: -184.658 where: short stacking energy: -70.553 Base-Backbone interact. energy: -0.006 local terms energy: -77.168166 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -257.570828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.570828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.570828 (E_RNA) where: Base-Base interactions energy: -187.167 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.037 local terms energy: -70.366860 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -249.901114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.901114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.901114 (E_RNA) where: Base-Base interactions energy: -176.086 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.114 local terms energy: -73.701035 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -252.453279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.453279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.453279 (E_RNA) where: Base-Base interactions energy: -180.478 where: short stacking energy: -70.463 Base-Backbone interact. energy: -0.219 local terms energy: -71.756986 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -246.295019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.295019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.295019 (E_RNA) where: Base-Base interactions energy: -173.386 where: short stacking energy: -69.403 Base-Backbone interact. energy: -0.029 local terms energy: -72.879869 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -247.413117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.413117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.413117 (E_RNA) where: Base-Base interactions energy: -180.630 where: short stacking energy: -68.053 Base-Backbone interact. energy: -0.112 local terms energy: -66.670372 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -82.658198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.658198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.658198 (E_RNA) where: Base-Base interactions energy: -26.297 where: short stacking energy: -26.297 Base-Backbone interact. energy: -0.073 local terms energy: -56.287695 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -81.747007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.747007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.747007 (E_RNA) where: Base-Base interactions energy: -34.954 where: short stacking energy: -24.390 Base-Backbone interact. energy: 1.985 local terms energy: -48.778968 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: 2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -273.539882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.539882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.539882 (E_RNA) where: Base-Base interactions energy: -187.904 where: short stacking energy: -72.874 Base-Backbone interact. energy: -0.550 local terms energy: -85.086004 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -264.855323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.855323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.855323 (E_RNA) where: Base-Base interactions energy: -187.208 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.000 local terms energy: -77.646648 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -13.551 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: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -267.357360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.357360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.357360 (E_RNA) where: Base-Base interactions energy: -182.477 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.207 local terms energy: -84.672786 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -22.474 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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -259.098853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.098853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.098853 (E_RNA) where: Base-Base interactions energy: -182.188 where: short stacking energy: -69.357 Base-Backbone interact. energy: 2.176 local terms energy: -79.086809 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -254.982489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.982489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.982489 (E_RNA) where: Base-Base interactions energy: -175.313 where: short stacking energy: -72.495 Base-Backbone interact. energy: -0.116 local terms energy: -79.553885 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -248.562467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.562467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.562467 (E_RNA) where: Base-Base interactions energy: -171.918 where: short stacking energy: -64.820 Base-Backbone interact. energy: -0.087 local terms energy: -76.558042 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -240.645161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.645161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.645161 (E_RNA) where: Base-Base interactions energy: -161.330 where: short stacking energy: -64.458 Base-Backbone interact. energy: -0.023 local terms energy: -79.292945 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -210.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.792869 (E_RNA) where: Base-Base interactions energy: -153.704 where: short stacking energy: -61.023 Base-Backbone interact. energy: -0.003 local terms energy: -57.085355 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -6.533 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -83.659182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.659182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.659182 (E_RNA) where: Base-Base interactions energy: -36.488 where: short stacking energy: -33.181 Base-Backbone interact. energy: -0.331 local terms energy: -46.840406 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -78.730015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.730015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.730015 (E_RNA) where: Base-Base interactions energy: -22.190 where: short stacking energy: -19.517 Base-Backbone interact. energy: -0.064 local terms energy: -56.475988 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -270.384325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.384325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.384325 (E_RNA) where: Base-Base interactions energy: -185.657 where: short stacking energy: -77.395 Base-Backbone interact. energy: -0.415 local terms energy: -84.311702 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -265.705455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.705455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.705455 (E_RNA) where: Base-Base interactions energy: -187.925 where: short stacking energy: -76.391 Base-Backbone interact. energy: -0.010 local terms energy: -77.770797 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -23.475 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: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -261.910560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.910560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.910560 (E_RNA) where: Base-Base interactions energy: -180.405 where: short stacking energy: -74.117 Base-Backbone interact. energy: -0.001 local terms energy: -81.504255 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -253.381494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.381494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.381494 (E_RNA) where: Base-Base interactions energy: -179.591 where: short stacking energy: -69.102 Base-Backbone interact. energy: -0.419 local terms energy: -73.371602 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -18.814 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -258.699036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.699036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699036 (E_RNA) where: Base-Base interactions energy: -176.253 where: short stacking energy: -67.688 Base-Backbone interact. energy: -0.068 local terms energy: -82.378001 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -19.788 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: 491 Temperature: 1.150000 Total energy: -235.337462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.337462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.337462 (E_RNA) where: Base-Base interactions energy: -164.082 where: short stacking energy: -59.845 Base-Backbone interact. energy: 0.877 local terms energy: -72.132360 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -246.555167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.555167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.555167 (E_RNA) where: Base-Base interactions energy: -174.132 where: short stacking energy: -65.160 Base-Backbone interact. energy: 1.300 local terms energy: -73.723869 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -231.581356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.581356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.581356 (E_RNA) where: Base-Base interactions energy: -163.920 where: short stacking energy: -68.149 Base-Backbone interact. energy: -0.097 local terms energy: -67.564365 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -84.165370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.165370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.165370 (E_RNA) where: Base-Base interactions energy: -38.895 where: short stacking energy: -24.106 Base-Backbone interact. energy: 1.243 local terms energy: -46.514035 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -10.574 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -73.331491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.331491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.331491 (E_RNA) where: Base-Base interactions energy: -20.784 where: short stacking energy: -18.934 Base-Backbone interact. energy: -0.160 local terms energy: -52.387540 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: 4.006 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -266.700321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.700321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.700321 (E_RNA) where: Base-Base interactions energy: -184.153 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.000 local terms energy: -82.546644 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -263.473712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.473712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.473712 (E_RNA) where: Base-Base interactions energy: -182.285 where: short stacking energy: -77.170 Base-Backbone interact. energy: -0.041 local terms energy: -81.147872 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -261.745794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.745794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.745794 (E_RNA) where: Base-Base interactions energy: -179.882 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.002 local terms energy: -81.861527 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -240.630407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.630407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.630407 (E_RNA) where: Base-Base interactions energy: -160.410 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.158 local terms energy: -80.061765 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -245.272805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.272805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.272805 (E_RNA) where: Base-Base interactions energy: -170.108 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.152 local terms energy: -75.012955 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -247.509164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.509164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.509164 (E_RNA) where: Base-Base interactions energy: -171.196 where: short stacking energy: -63.455 Base-Backbone interact. energy: -0.003 local terms energy: -76.310253 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -20.472 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: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -248.686588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.686588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.686588 (E_RNA) where: Base-Base interactions energy: -174.253 where: short stacking energy: -70.525 Base-Backbone interact. energy: -0.097 local terms energy: -74.336816 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -225.806700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.806700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.806700 (E_RNA) where: Base-Base interactions energy: -158.496 where: short stacking energy: -66.976 Base-Backbone interact. energy: -0.040 local terms energy: -67.270737 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -2.902 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -84.078301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.078301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.078301 (E_RNA) where: Base-Base interactions energy: -37.688 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.135 local terms energy: -46.254864 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -2.490 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -78.894888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.894888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.894888 (E_RNA) where: Base-Base interactions energy: -23.393 where: short stacking energy: -23.393 Base-Backbone interact. energy: -0.047 local terms energy: -55.454908 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -9.601 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: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -270.440400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.440400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.440400 (E_RNA) where: Base-Base interactions energy: -189.177 where: short stacking energy: -77.607 Base-Backbone interact. energy: -0.001 local terms energy: -81.262233 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -264.119074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.119074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.119074 (E_RNA) where: Base-Base interactions energy: -185.527 where: short stacking energy: -70.210 Base-Backbone interact. energy: 0.143 local terms energy: -78.735762 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -256.729882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.729882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.729882 (E_RNA) where: Base-Base interactions energy: -181.565 where: short stacking energy: -71.999 Base-Backbone interact. energy: -0.129 local terms energy: -75.035627 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -256.608921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.608921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.608921 (E_RNA) where: Base-Base interactions energy: -178.273 where: short stacking energy: -69.456 Base-Backbone interact. energy: -0.074 local terms energy: -78.262448 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -234.737596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.737596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.737596 (E_RNA) where: Base-Base interactions energy: -168.436 where: short stacking energy: -62.563 Base-Backbone interact. energy: -0.031 local terms energy: -66.269888 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -251.058898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.058898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.058898 (E_RNA) where: Base-Base interactions energy: -175.645 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.590 local terms energy: -74.823133 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -249.431478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.431478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.431478 (E_RNA) where: Base-Base interactions energy: -172.122 where: short stacking energy: -71.209 Base-Backbone interact. energy: -0.121 local terms energy: -77.188819 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -21.865 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: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -218.372420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.372420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.372420 (E_RNA) where: Base-Base interactions energy: -149.311 where: short stacking energy: -56.853 Base-Backbone interact. energy: -0.036 local terms energy: -69.026221 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -80.164995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.164995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.164995 (E_RNA) where: Base-Base interactions energy: -23.931 where: short stacking energy: -23.931 Base-Backbone interact. energy: -0.068 local terms energy: -56.165579 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -73.805403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.805403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.805403 (E_RNA) where: Base-Base interactions energy: -27.964 where: short stacking energy: -22.322 Base-Backbone interact. energy: -0.287 local terms energy: -45.554210 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -9.790 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -269.624076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.624076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.624076 (E_RNA) where: Base-Base interactions energy: -188.241 where: short stacking energy: -72.977 Base-Backbone interact. energy: -0.002 local terms energy: -81.381616 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -22.901 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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -262.229110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.229110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.229110 (E_RNA) where: Base-Base interactions energy: -180.407 where: short stacking energy: -71.424 Base-Backbone interact. energy: -0.360 local terms energy: -81.462533 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -260.567915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.567915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.567915 (E_RNA) where: Base-Base interactions energy: -185.102 where: short stacking energy: -70.774 Base-Backbone interact. energy: -0.108 local terms energy: -75.358380 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -259.871608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.871608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.871608 (E_RNA) where: Base-Base interactions energy: -184.171 where: short stacking energy: -75.687 Base-Backbone interact. energy: -0.038 local terms energy: -75.662562 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -7.158 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -257.864971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.864971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.864971 (E_RNA) where: Base-Base interactions energy: -180.002 where: short stacking energy: -70.550 Base-Backbone interact. energy: -0.101 local terms energy: -77.761786 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -242.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.195395 (E_RNA) where: Base-Base interactions energy: -173.148 where: short stacking energy: -60.119 Base-Backbone interact. energy: -0.071 local terms energy: -68.976488 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -244.525607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.525607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.525607 (E_RNA) where: Base-Base interactions energy: -173.767 where: short stacking energy: -69.682 Base-Backbone interact. energy: -0.082 local terms energy: -70.676705 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -202.131270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.131270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.131270 (E_RNA) where: Base-Base interactions energy: -140.974 where: short stacking energy: -57.759 Base-Backbone interact. energy: -0.871 local terms energy: -60.286473 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -82.277604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.277604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.277604 (E_RNA) where: Base-Base interactions energy: -24.941 where: short stacking energy: -14.142 Base-Backbone interact. energy: 0.102 local terms energy: -57.438557 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -75.366857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.366857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.366857 (E_RNA) where: Base-Base interactions energy: -28.534 where: short stacking energy: -18.577 Base-Backbone interact. energy: -0.216 local terms energy: -46.617064 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -273.289028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.289028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.289028 (E_RNA) where: Base-Base interactions energy: -185.712 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.366 local terms energy: -87.211942 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -258.697227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.697227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.697227 (E_RNA) where: Base-Base interactions energy: -177.949 where: short stacking energy: -66.847 Base-Backbone interact. energy: -0.224 local terms energy: -80.524121 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -262.700877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.700877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.700877 (E_RNA) where: Base-Base interactions energy: -184.139 where: short stacking energy: -71.669 Base-Backbone interact. energy: -0.676 local terms energy: -77.886332 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -259.077431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.077431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.077431 (E_RNA) where: Base-Base interactions energy: -178.754 where: short stacking energy: -71.027 Base-Backbone interact. energy: -0.003 local terms energy: -80.320639 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -228.546470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.546470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.546470 (E_RNA) where: Base-Base interactions energy: -159.603 where: short stacking energy: -60.891 Base-Backbone interact. energy: -0.721 local terms energy: -68.223134 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -250.392181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.392181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.392181 (E_RNA) where: Base-Base interactions energy: -181.874 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.007 local terms energy: -68.511291 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -1.490 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -237.742170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.742170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.742170 (E_RNA) where: Base-Base interactions energy: -166.883 where: short stacking energy: -60.393 Base-Backbone interact. energy: -0.075 local terms energy: -70.784701 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -11.317 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -213.147873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.147873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.147873 (E_RNA) where: Base-Base interactions energy: -139.964 where: short stacking energy: -62.669 Base-Backbone interact. energy: -0.002 local terms energy: -73.181847 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -79.886970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.886970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.886970 (E_RNA) where: Base-Base interactions energy: -28.158 where: short stacking energy: -22.172 Base-Backbone interact. energy: -0.614 local terms energy: -51.114511 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -78.940733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.940733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.940733 (E_RNA) where: Base-Base interactions energy: -31.093 where: short stacking energy: -20.747 Base-Backbone interact. energy: -0.204 local terms energy: -47.643706 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -271.316062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.316062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.316062 (E_RNA) where: Base-Base interactions energy: -185.883 where: short stacking energy: -78.852 Base-Backbone interact. energy: -0.011 local terms energy: -85.421561 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -12.318 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: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -260.209140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.209140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.209140 (E_RNA) where: Base-Base interactions energy: -176.542 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.005 local terms energy: -83.662349 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -261.960650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.960650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.960650 (E_RNA) where: Base-Base interactions energy: -175.526 where: short stacking energy: -67.190 Base-Backbone interact. energy: -0.000 local terms energy: -86.434206 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -13.540 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: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -263.162736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.162736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.162736 (E_RNA) where: Base-Base interactions energy: -184.017 where: short stacking energy: -75.263 Base-Backbone interact. energy: -0.002 local terms energy: -79.143233 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -255.900539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.900539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.900539 (E_RNA) where: Base-Base interactions energy: -180.446 where: short stacking energy: -74.670 Base-Backbone interact. energy: -0.001 local terms energy: -75.453053 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -227.861878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.861878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.861878 (E_RNA) where: Base-Base interactions energy: -158.021 where: short stacking energy: -64.301 Base-Backbone interact. energy: -0.006 local terms energy: -69.834284 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -239.465158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.465158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.465158 (E_RNA) where: Base-Base interactions energy: -167.172 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.324 local terms energy: -71.969023 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -245.318215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.318215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.318215 (E_RNA) where: Base-Base interactions energy: -169.985 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.584 local terms energy: -74.748674 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -83.574426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.574426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.574426 (E_RNA) where: Base-Base interactions energy: -44.923 where: short stacking energy: -25.667 Base-Backbone interact. energy: -0.297 local terms energy: -38.354248 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -78.971438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.971438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.971438 (E_RNA) where: Base-Base interactions energy: -29.008 where: short stacking energy: -18.729 Base-Backbone interact. energy: 1.355 local terms energy: -51.318606 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: 0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -270.710951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.710951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.710951 (E_RNA) where: Base-Base interactions energy: -190.120 where: short stacking energy: -78.306 Base-Backbone interact. energy: -0.002 local terms energy: -80.589385 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -261.162423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.162423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.162423 (E_RNA) where: Base-Base interactions energy: -181.802 where: short stacking energy: -73.008 Base-Backbone interact. energy: -0.073 local terms energy: -79.286750 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -15.078 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: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -266.040685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.040685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.040685 (E_RNA) where: Base-Base interactions energy: -182.825 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.328 local terms energy: -82.888222 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -257.199081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.199081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.199081 (E_RNA) where: Base-Base interactions energy: -177.854 where: short stacking energy: -71.574 Base-Backbone interact. energy: -0.298 local terms energy: -79.047259 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -252.040071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.040071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.040071 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.049 local terms energy: -82.762088 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -254.738749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.738749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.738749 (E_RNA) where: Base-Base interactions energy: -176.756 where: short stacking energy: -75.483 Base-Backbone interact. energy: -0.006 local terms energy: -77.976594 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -21.948 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: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -240.115917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.115917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.115917 (E_RNA) where: Base-Base interactions energy: -165.747 where: short stacking energy: -64.287 Base-Backbone interact. energy: -0.020 local terms energy: -74.349024 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -227.864915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.864915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.864915 (E_RNA) where: Base-Base interactions energy: -160.719 where: short stacking energy: -55.726 Base-Backbone interact. energy: -0.015 local terms energy: -67.130905 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -90.615505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.615505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.615505 (E_RNA) where: Base-Base interactions energy: -38.782 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.024 local terms energy: -51.810043 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -95.186079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.186079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.186079 (E_RNA) where: Base-Base interactions energy: -34.724 where: short stacking energy: -32.986 Base-Backbone interact. energy: 0.001 local terms energy: -60.462665 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -265.920606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.920606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.920606 (E_RNA) where: Base-Base interactions energy: -188.564 where: short stacking energy: -75.632 Base-Backbone interact. energy: -0.053 local terms energy: -77.303806 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -269.602930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.602930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.602930 (E_RNA) where: Base-Base interactions energy: -185.510 where: short stacking energy: -76.553 Base-Backbone interact. energy: -0.086 local terms energy: -84.006236 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -260.192046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.192046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.192046 (E_RNA) where: Base-Base interactions energy: -182.523 where: short stacking energy: -77.154 Base-Backbone interact. energy: -0.000 local terms energy: -77.668933 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -260.689110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.689110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.689110 (E_RNA) where: Base-Base interactions energy: -184.129 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.699 local terms energy: -75.861578 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -9.488 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: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -249.621494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.621494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.621494 (E_RNA) where: Base-Base interactions energy: -172.519 where: short stacking energy: -66.180 Base-Backbone interact. energy: -0.002 local terms energy: -77.100443 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -239.079095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.079095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.079095 (E_RNA) where: Base-Base interactions energy: -171.290 where: short stacking energy: -66.826 Base-Backbone interact. energy: -0.600 local terms energy: -67.188582 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -245.614418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.614418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.614418 (E_RNA) where: Base-Base interactions energy: -169.411 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.008 local terms energy: -76.195194 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -219.494811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.494811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.494811 (E_RNA) where: Base-Base interactions energy: -151.382 where: short stacking energy: -59.174 Base-Backbone interact. energy: -0.459 local terms energy: -67.653424 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -8.021 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: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -92.354252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.354252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.354252 (E_RNA) where: Base-Base interactions energy: -32.840 where: short stacking energy: -26.310 Base-Backbone interact. energy: -0.537 local terms energy: -58.977212 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -73.688809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.688809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.688809 (E_RNA) where: Base-Base interactions energy: -22.117 where: short stacking energy: -21.756 Base-Backbone interact. energy: -0.218 local terms energy: -51.353726 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -274.182596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.182596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.182596 (E_RNA) where: Base-Base interactions energy: -193.222 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.122 local terms energy: -80.838687 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -266.700540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.700540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.700540 (E_RNA) where: Base-Base interactions energy: -184.937 where: short stacking energy: -71.638 Base-Backbone interact. energy: -0.002 local terms energy: -81.762139 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -258.827899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.827899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.827899 (E_RNA) where: Base-Base interactions energy: -181.551 where: short stacking energy: -73.248 Base-Backbone interact. energy: 0.361 local terms energy: -77.637993 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -264.692269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.692269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.692269 (E_RNA) where: Base-Base interactions energy: -178.670 where: short stacking energy: -70.581 Base-Backbone interact. energy: -0.102 local terms energy: -85.919885 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -24.869 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: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -246.797505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.797505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.797505 (E_RNA) where: Base-Base interactions energy: -170.374 where: short stacking energy: -68.095 Base-Backbone interact. energy: -0.009 local terms energy: -76.414223 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -230.344544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.344544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.344544 (E_RNA) where: Base-Base interactions energy: -161.248 where: short stacking energy: -53.156 Base-Backbone interact. energy: 0.040 local terms energy: -69.137215 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -233.806140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.806140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.806140 (E_RNA) where: Base-Base interactions energy: -162.516 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.264 local terms energy: -71.026107 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -9.666 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -225.219500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.219500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.219500 (E_RNA) where: Base-Base interactions energy: -158.343 where: short stacking energy: -61.122 Base-Backbone interact. energy: -0.006 local terms energy: -66.870374 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -14.547 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: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -95.176535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.176535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.176535 (E_RNA) where: Base-Base interactions energy: -42.727 where: short stacking energy: -30.859 Base-Backbone interact. energy: -0.195 local terms energy: -52.254495 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -12.639 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: 499 Temperature: 1.350000 Total energy: -75.951651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.951651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.951651 (E_RNA) where: Base-Base interactions energy: -23.819 where: short stacking energy: -22.113 Base-Backbone interact. energy: 0.169 local terms energy: -52.301325 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Jo-95a84741_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -267.767479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.767479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.767479 (E_RNA) where: Base-Base interactions energy: -187.626 where: short stacking energy: -74.108 Base-Backbone interact. energy: -0.038 local terms energy: -80.103489 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -264.439923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.439923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.439923 (E_RNA) where: Base-Base interactions energy: -184.729 where: short stacking energy: -72.922 Base-Backbone interact. energy: 0.179 local terms energy: -79.889321 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -22.230 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: 500 Temperature: 1.000000 Total energy: -264.726512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.726512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.726512 (E_RNA) where: Base-Base interactions energy: -182.845 where: short stacking energy: -73.705 Base-Backbone interact. energy: -0.002 local terms energy: -81.879873 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -22.632 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: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -257.220228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.220228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.220228 (E_RNA) where: Base-Base interactions energy: -182.169 where: short stacking energy: -70.433 Base-Backbone interact. energy: -0.044 local terms energy: -75.007075 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -256.359599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.359599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.359599 (E_RNA) where: Base-Base interactions energy: -178.658 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.028 local terms energy: -77.673403 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -245.401464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.401464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.401464 (E_RNA) where: Base-Base interactions energy: -168.796 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.029 local terms energy: -76.576454 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -234.399850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.399850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.399850 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -64.100 Base-Backbone interact. energy: 0.249 local terms energy: -70.451020 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -223.818010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.818010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.818010 (E_RNA) where: Base-Base interactions energy: -152.363 where: short stacking energy: -61.842 Base-Backbone interact. energy: 1.162 local terms energy: -72.616979 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.227 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: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -77.060815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.060815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.060815 (E_RNA) where: Base-Base interactions energy: -25.970 where: short stacking energy: -19.364 Base-Backbone interact. energy: -0.308 local terms energy: -50.783638 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -8.889 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -90.602353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.602353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.602353 (E_RNA) where: Base-Base interactions energy: -40.659 where: short stacking energy: -22.821 Base-Backbone interact. energy: 2.272 local terms energy: -52.214444 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)