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/JA1_no2D-1af756d9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_no2D-1af756d9/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_no2D-1af756d9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_no2D-1af756d9/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_no2D-1af756d9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_no2D-1af756d9/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_no2D-1af756d9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_no2D-1af756d9/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_no2D-1af756d9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_no2D-1af756d9/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_no2D-1af756d9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_no2D-1af756d9/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_no2D-1af756d9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_no2D-1af756d9/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_no2D-1af756d9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_no2D-1af756d9/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_no2D-1af756d9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_no2D-1af756d9/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_no2D-1af756d9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_no2D-1af756d9/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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: -228.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -228.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -228.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -228.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -228.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -228.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -228.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -228.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -228.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -228.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -304.707498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.707498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.707498 (E_RNA) where: Base-Base interactions energy: -123.142 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.552 local terms energy: -181.013464 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -307.748149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.748149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.748149 (E_RNA) where: Base-Base interactions energy: -144.037 where: short stacking energy: -138.201 Base-Backbone interact. energy: -1.337 local terms energy: -162.373900 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -271.675962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.675962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.675962 (E_RNA) where: Base-Base interactions energy: -123.873 where: short stacking energy: -122.756 Base-Backbone interact. energy: -0.232 local terms energy: -147.571373 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -252.443124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.443124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.443124 (E_RNA) where: Base-Base interactions energy: -106.200 where: short stacking energy: -72.340 Base-Backbone interact. energy: -1.386 local terms energy: -144.857189 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -11.497 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -258.049461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.049461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.049461 (E_RNA) where: Base-Base interactions energy: -118.683 where: short stacking energy: -74.296 Base-Backbone interact. energy: -0.703 local terms energy: -138.664097 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -239.595068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.595068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.595068 (E_RNA) where: Base-Base interactions energy: -116.858 where: short stacking energy: -89.394 Base-Backbone interact. energy: 1.424 local terms energy: -124.160877 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -228.323156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.323156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.323156 (E_RNA) where: Base-Base interactions energy: -8.031 where: short stacking energy: -8.031 Base-Backbone interact. energy: -0.000 local terms energy: -220.292452 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -228.193901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.193901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.193901 (E_RNA) where: Base-Base interactions energy: -8.025 where: short stacking energy: -8.025 Base-Backbone interact. energy: -0.000 local terms energy: -220.169294 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -228.214096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.214096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.214096 (E_RNA) where: Base-Base interactions energy: -8.008 where: short stacking energy: -8.008 Base-Backbone interact. energy: -0.000 local terms energy: -220.206536 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -228.454682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.454682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.454682 (E_RNA) where: Base-Base interactions energy: -8.001 where: short stacking energy: -8.001 Base-Backbone interact. energy: -0.000 local terms energy: -220.453552 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -47.714 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -358.684803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.684803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.684803 (E_RNA) where: Base-Base interactions energy: -192.428 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.123 local terms energy: -166.133851 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -333.317399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.317399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.317399 (E_RNA) where: Base-Base interactions energy: -175.245 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.137 local terms energy: -157.935430 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -306.631806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.631806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.631806 (E_RNA) where: Base-Base interactions energy: -160.257 where: short stacking energy: -113.083 Base-Backbone interact. energy: -0.680 local terms energy: -145.695112 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -330.115798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.115798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.115798 (E_RNA) where: Base-Base interactions energy: -197.230 where: short stacking energy: -106.881 Base-Backbone interact. energy: 1.339 local terms energy: -134.225564 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -272.862596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.862596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.862596 (E_RNA) where: Base-Base interactions energy: -133.338 where: short stacking energy: -68.465 Base-Backbone interact. energy: -0.832 local terms energy: -138.692137 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -233.090665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.090665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.090665 (E_RNA) where: Base-Base interactions energy: -97.139 where: short stacking energy: -55.657 Base-Backbone interact. energy: -1.164 local terms energy: -134.787916 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -202.598258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.598258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.598258 (E_RNA) where: Base-Base interactions energy: -94.096 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.355 local terms energy: -108.147412 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -197.076081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.076081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.076081 (E_RNA) where: Base-Base interactions energy: -86.323 where: short stacking energy: -59.637 Base-Backbone interact. energy: -1.186 local terms energy: -109.567073 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: 2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -174.690746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.690746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.690746 (E_RNA) where: Base-Base interactions energy: -67.767 where: short stacking energy: -63.518 Base-Backbone interact. energy: -0.308 local terms energy: -106.615895 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -6.736 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -179.084855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.084855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.084855 (E_RNA) where: Base-Base interactions energy: -62.007 where: short stacking energy: -51.547 Base-Backbone interact. energy: -0.805 local terms energy: -116.273410 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -426.465797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.465797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.465797 (E_RNA) where: Base-Base interactions energy: -256.019 where: short stacking energy: -127.691 Base-Backbone interact. energy: -1.348 local terms energy: -169.098650 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -344.687891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.687891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.687891 (E_RNA) where: Base-Base interactions energy: -196.904 where: short stacking energy: -82.065 Base-Backbone interact. energy: -1.209 local terms energy: -146.575057 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -390.113339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.113339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.113339 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -113.780 Base-Backbone interact. energy: -1.444 local terms energy: -155.155967 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -27.091 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -343.616492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.616492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.616492 (E_RNA) where: Base-Base interactions energy: -179.219 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.565 local terms energy: -163.833271 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -11.941 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -329.879146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.879146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.879146 (E_RNA) where: Base-Base interactions energy: -183.157 where: short stacking energy: -100.919 Base-Backbone interact. energy: -0.204 local terms energy: -146.518146 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -20.301 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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -258.901222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.901222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.901222 (E_RNA) where: Base-Base interactions energy: -129.584 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.790 local terms energy: -128.527249 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -17.330 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -284.105980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.105980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105980 (E_RNA) where: Base-Base interactions energy: -147.153 where: short stacking energy: -88.225 Base-Backbone interact. energy: 1.994 local terms energy: -138.947138 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -188.190434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.190434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.190434 (E_RNA) where: Base-Base interactions energy: -76.833 where: short stacking energy: -69.824 Base-Backbone interact. energy: -1.333 local terms energy: -110.024390 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -183.572923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.572923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.572923 (E_RNA) where: Base-Base interactions energy: -64.884 where: short stacking energy: -55.795 Base-Backbone interact. energy: -1.491 local terms energy: -117.198365 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -0.995 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -167.953462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.953462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.953462 (E_RNA) where: Base-Base interactions energy: -53.964 where: short stacking energy: -34.696 Base-Backbone interact. energy: 0.079 local terms energy: -114.068691 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: 9.111 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -425.162692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.162692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.162692 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -130.728 Base-Backbone interact. energy: 0.011 local terms energy: -164.410289 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -417.523416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.523416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.523416 (E_RNA) where: Base-Base interactions energy: -243.368 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.756 local terms energy: -173.399385 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -346.697554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.697554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.697554 (E_RNA) where: Base-Base interactions energy: -190.198 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.533 local terms energy: -155.967245 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -23.239 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: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -358.834616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.834616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.834616 (E_RNA) where: Base-Base interactions energy: -210.404 where: short stacking energy: -104.566 Base-Backbone interact. energy: 1.052 local terms energy: -149.482632 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -290.583017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.583017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.583017 (E_RNA) where: Base-Base interactions energy: -148.359 where: short stacking energy: -88.138 Base-Backbone interact. energy: 0.574 local terms energy: -142.797736 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -17.404 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -299.434187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.434187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.434187 (E_RNA) where: Base-Base interactions energy: -164.876 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.063 local terms energy: -134.494375 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -267.513712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.513712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.513712 (E_RNA) where: Base-Base interactions energy: -143.797 where: short stacking energy: -85.923 Base-Backbone interact. energy: -1.680 local terms energy: -122.036109 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -191.651897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.651897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.651897 (E_RNA) where: Base-Base interactions energy: -75.346 where: short stacking energy: -45.911 Base-Backbone interact. energy: -0.580 local terms energy: -115.725347 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -201.849889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.849889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.849889 (E_RNA) where: Base-Base interactions energy: -85.998 where: short stacking energy: -63.027 Base-Backbone interact. energy: -1.658 local terms energy: -114.193836 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: 2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -159.897874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.897874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.897874 (E_RNA) where: Base-Base interactions energy: -50.698 where: short stacking energy: -41.525 Base-Backbone interact. energy: 1.695 local terms energy: -110.894891 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: 3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -429.814175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.814175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.814175 (E_RNA) where: Base-Base interactions energy: -254.835 where: short stacking energy: -132.336 Base-Backbone interact. energy: -0.816 local terms energy: -174.162904 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -31.217 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -414.214731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.214731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.214731 (E_RNA) where: Base-Base interactions energy: -252.156 where: short stacking energy: -130.190 Base-Backbone interact. energy: 0.010 local terms energy: -162.068946 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -29.384 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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -368.619948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.619948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.619948 (E_RNA) where: Base-Base interactions energy: -212.800 where: short stacking energy: -105.197 Base-Backbone interact. energy: -0.748 local terms energy: -155.072333 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -425.725340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.725340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.725340 (E_RNA) where: Base-Base interactions energy: -262.576 where: short stacking energy: -128.330 Base-Backbone interact. energy: -0.203 local terms energy: -162.946420 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -366.042246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.042246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.042246 (E_RNA) where: Base-Base interactions energy: -226.228 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.339 local terms energy: -139.475500 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -24.111 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -270.423421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.423421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.423421 (E_RNA) where: Base-Base interactions energy: -127.299 where: short stacking energy: -73.757 Base-Backbone interact. energy: 1.835 local terms energy: -144.959685 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -13.308 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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -260.967778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.967778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.967778 (E_RNA) where: Base-Base interactions energy: -144.920 where: short stacking energy: -90.885 Base-Backbone interact. energy: 3.643 local terms energy: -119.691540 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -12.271 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: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -189.839497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.839497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.839497 (E_RNA) where: Base-Base interactions energy: -83.598 where: short stacking energy: -53.774 Base-Backbone interact. energy: -1.500 local terms energy: -104.741331 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -178.150788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.150788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.150788 (E_RNA) where: Base-Base interactions energy: -65.532 where: short stacking energy: -60.593 Base-Backbone interact. energy: -0.833 local terms energy: -111.785233 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.224 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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -163.788630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.788630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.788630 (E_RNA) where: Base-Base interactions energy: -55.654 where: short stacking energy: -37.167 Base-Backbone interact. energy: -0.139 local terms energy: -107.995594 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: 5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -457.194643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.194643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.194643 (E_RNA) where: Base-Base interactions energy: -278.958 where: short stacking energy: -141.098 Base-Backbone interact. energy: 2.587 local terms energy: -180.823858 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -430.608802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.608802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.608802 (E_RNA) where: Base-Base interactions energy: -276.265 where: short stacking energy: -120.394 Base-Backbone interact. energy: -1.608 local terms energy: -152.735926 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -26.628 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: 7 Temperature: 1.000000 Total energy: -378.977589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.977589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.977589 (E_RNA) where: Base-Base interactions energy: -205.192 where: short stacking energy: -113.845 Base-Backbone interact. energy: -1.118 local terms energy: -172.667911 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -401.238897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.238897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.238897 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -122.352 Base-Backbone interact. energy: 0.455 local terms energy: -156.663168 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -425.048299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.048299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.048299 (E_RNA) where: Base-Base interactions energy: -289.451 where: short stacking energy: -110.334 Base-Backbone interact. energy: 0.708 local terms energy: -136.305576 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -274.068065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.068065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.068065 (E_RNA) where: Base-Base interactions energy: -138.620 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.317 local terms energy: -135.130971 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -253.225682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.225682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.225682 (E_RNA) where: Base-Base interactions energy: -126.912 where: short stacking energy: -86.087 Base-Backbone interact. energy: -1.902 local terms energy: -124.411695 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -213.010546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.010546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.010546 (E_RNA) where: Base-Base interactions energy: -87.092 where: short stacking energy: -80.596 Base-Backbone interact. energy: 1.297 local terms energy: -127.215713 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -192.161436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.161436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.161436 (E_RNA) where: Base-Base interactions energy: -99.955 where: short stacking energy: -53.333 Base-Backbone interact. energy: 3.084 local terms energy: -95.290389 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: 0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -164.439834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.439834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.439834 (E_RNA) where: Base-Base interactions energy: -52.348 where: short stacking energy: -44.639 Base-Backbone interact. energy: -1.153 local terms energy: -110.939636 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: 0.305 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -496.019666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.019666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.019666 (E_RNA) where: Base-Base interactions energy: -312.939 where: short stacking energy: -146.705 Base-Backbone interact. energy: -3.770 local terms energy: -179.310196 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -37.973 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -428.654045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.654045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.654045 (E_RNA) where: Base-Base interactions energy: -271.639 where: short stacking energy: -122.220 Base-Backbone interact. energy: -0.694 local terms energy: -156.321223 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -415.158059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.158059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.158059 (E_RNA) where: Base-Base interactions energy: -249.291 where: short stacking energy: -128.329 Base-Backbone interact. energy: 1.660 local terms energy: -167.526810 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -408.746571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.746571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.746571 (E_RNA) where: Base-Base interactions energy: -241.408 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.444 local terms energy: -166.893864 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -29.934 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: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.626400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.626400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626400 (E_RNA) where: Base-Base interactions energy: -303.996 where: short stacking energy: -124.603 Base-Backbone interact. energy: -1.188 local terms energy: -153.442697 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -335.768215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.768215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.768215 (E_RNA) where: Base-Base interactions energy: -201.619 where: short stacking energy: -100.161 Base-Backbone interact. energy: -0.352 local terms energy: -133.797671 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -245.011591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.011591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.011591 (E_RNA) where: Base-Base interactions energy: -125.662 where: short stacking energy: -89.153 Base-Backbone interact. energy: 0.199 local terms energy: -119.549053 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -205.257790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.257790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.257790 (E_RNA) where: Base-Base interactions energy: -101.804 where: short stacking energy: -68.140 Base-Backbone interact. energy: -0.346 local terms energy: -103.108005 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -19.319 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: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -187.678023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.678023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.678023 (E_RNA) where: Base-Base interactions energy: -62.533 where: short stacking energy: -35.285 Base-Backbone interact. energy: -0.539 local terms energy: -124.605894 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: 3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -157.892316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.892316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.892316 (E_RNA) where: Base-Base interactions energy: -54.194 where: short stacking energy: -48.622 Base-Backbone interact. energy: 0.376 local terms energy: -104.074109 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -2.555 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -525.074565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.074565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.074565 (E_RNA) where: Base-Base interactions energy: -333.049 where: short stacking energy: -155.984 Base-Backbone interact. energy: -3.612 local terms energy: -188.413647 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -449.137376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.137376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.137376 (E_RNA) where: Base-Base interactions energy: -259.606 where: short stacking energy: -139.160 Base-Backbone interact. energy: 0.343 local terms energy: -189.873810 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -41.146 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -447.877749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.877749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.877749 (E_RNA) where: Base-Base interactions energy: -284.968 where: short stacking energy: -138.651 Base-Backbone interact. energy: -2.479 local terms energy: -160.430516 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -38.574 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -457.046047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.046047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.046047 (E_RNA) where: Base-Base interactions energy: -291.760 where: short stacking energy: -125.434 Base-Backbone interact. energy: 0.114 local terms energy: -165.399366 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -410.956789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.956789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.956789 (E_RNA) where: Base-Base interactions energy: -243.978 where: short stacking energy: -103.907 Base-Backbone interact. energy: 0.250 local terms energy: -167.229397 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -25.475 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -345.538408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.538408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.538408 (E_RNA) where: Base-Base interactions energy: -211.322 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.603 local terms energy: -133.613292 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -29.536 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: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -238.233456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.233456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.233456 (E_RNA) where: Base-Base interactions energy: -104.867 where: short stacking energy: -78.209 Base-Backbone interact. energy: 1.306 local terms energy: -134.671934 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -257.832768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.832768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.832768 (E_RNA) where: Base-Base interactions energy: -145.648 where: short stacking energy: -78.977 Base-Backbone interact. energy: 0.110 local terms energy: -112.294357 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -4.348 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -179.673247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.673247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.673247 (E_RNA) where: Base-Base interactions energy: -66.086 where: short stacking energy: -54.121 Base-Backbone interact. energy: -0.148 local terms energy: -113.439918 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -153.825136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.825136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.825136 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -41.544 Base-Backbone interact. energy: -0.777 local terms energy: -88.126929 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: 2.339 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -488.602714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.602714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.602714 (E_RNA) where: Base-Base interactions energy: -301.287 where: short stacking energy: -146.987 Base-Backbone interact. energy: -1.768 local terms energy: -185.547350 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -502.975293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.975293 (E_RNA) where: Base-Base interactions energy: -340.419 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.975 local terms energy: -161.582179 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -442.718409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.718409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.718409 (E_RNA) where: Base-Base interactions energy: -279.085 where: short stacking energy: -110.266 Base-Backbone interact. energy: -2.146 local terms energy: -161.487461 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -24.625 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -470.810366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.810366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.810366 (E_RNA) where: Base-Base interactions energy: -300.696 where: short stacking energy: -140.550 Base-Backbone interact. energy: -1.780 local terms energy: -168.333844 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -412.774526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.774526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.774526 (E_RNA) where: Base-Base interactions energy: -257.417 where: short stacking energy: -130.741 Base-Backbone interact. energy: 0.135 local terms energy: -155.492898 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -363.841046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.841046 (E_RNA) where: Base-Base interactions energy: -222.237 where: short stacking energy: -115.774 Base-Backbone interact. energy: -1.056 local terms energy: -140.548320 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -263.386962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.386962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.386962 (E_RNA) where: Base-Base interactions energy: -130.488 where: short stacking energy: -74.404 Base-Backbone interact. energy: -1.592 local terms energy: -131.307413 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -5.695 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: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -256.211708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.211708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.211708 (E_RNA) where: Base-Base interactions energy: -128.597 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.957 local terms energy: -126.657198 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: 6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -173.207176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.207176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.207176 (E_RNA) where: Base-Base interactions energy: -61.465 where: short stacking energy: -52.603 Base-Backbone interact. energy: -0.234 local terms energy: -111.508509 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: 3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -168.659192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.659192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.659192 (E_RNA) where: Base-Base interactions energy: -61.837 where: short stacking energy: -50.036 Base-Backbone interact. energy: -0.698 local terms energy: -106.124685 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -4.328 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: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -494.641296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.641296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.641296 (E_RNA) where: Base-Base interactions energy: -306.113 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.043 local terms energy: -188.485649 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -43.942 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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -494.975381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.975381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.975381 (E_RNA) where: Base-Base interactions energy: -323.186 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.779 local terms energy: -171.011101 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -449.817078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.817078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.817078 (E_RNA) where: Base-Base interactions energy: -282.945 where: short stacking energy: -140.441 Base-Backbone interact. energy: -1.170 local terms energy: -165.702269 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -485.667794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.667794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.667794 (E_RNA) where: Base-Base interactions energy: -306.869 where: short stacking energy: -139.930 Base-Backbone interact. energy: 0.652 local terms energy: -179.450685 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -385.274932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.274932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.274932 (E_RNA) where: Base-Base interactions energy: -230.826 where: short stacking energy: -108.256 Base-Backbone interact. energy: -1.160 local terms energy: -153.288680 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -24.048 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: 11 Temperature: 1.150000 Total energy: -359.523993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.523993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.523993 (E_RNA) where: Base-Base interactions energy: -233.433 where: short stacking energy: -111.321 Base-Backbone interact. energy: 3.263 local terms energy: -129.354496 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -279.498876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.498876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.498876 (E_RNA) where: Base-Base interactions energy: -142.689 where: short stacking energy: -87.739 Base-Backbone interact. energy: -0.862 local terms energy: -135.947377 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -206.584791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.584791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.584791 (E_RNA) where: Base-Base interactions energy: -74.723 where: short stacking energy: -70.006 Base-Backbone interact. energy: -0.865 local terms energy: -130.996779 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -5.438 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: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -200.139452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.139452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.139452 (E_RNA) where: Base-Base interactions energy: -79.987 where: short stacking energy: -49.504 Base-Backbone interact. energy: -0.104 local terms energy: -120.048256 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -170.146670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.146670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.146670 (E_RNA) where: Base-Base interactions energy: -63.849 where: short stacking energy: -52.893 Base-Backbone interact. energy: -0.749 local terms energy: -105.548392 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -529.635462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.635462 (E_RNA) where: Base-Base interactions energy: -350.054 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.365 local terms energy: -179.216670 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -500.816146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.816146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.816146 (E_RNA) where: Base-Base interactions energy: -314.532 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.247 local terms energy: -186.037277 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -468.138163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.138163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.138163 (E_RNA) where: Base-Base interactions energy: -290.491 where: short stacking energy: -133.423 Base-Backbone interact. energy: -0.623 local terms energy: -177.023894 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -478.951385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.951385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.951385 (E_RNA) where: Base-Base interactions energy: -309.664 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.161 local terms energy: -169.125951 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -356.660375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.660375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.660375 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.106 local terms energy: -130.523710 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -376.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.216257 (E_RNA) where: Base-Base interactions energy: -221.019 where: short stacking energy: -97.696 Base-Backbone interact. energy: -0.269 local terms energy: -154.928445 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -282.261974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.261974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.261974 (E_RNA) where: Base-Base interactions energy: -152.735 where: short stacking energy: -93.092 Base-Backbone interact. energy: 0.422 local terms energy: -129.948316 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.660 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: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -186.776367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.776367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.776367 (E_RNA) where: Base-Base interactions energy: -63.991 where: short stacking energy: -36.187 Base-Backbone interact. energy: -1.245 local terms energy: -121.539858 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: 1.615 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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -197.210116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.210116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.210116 (E_RNA) where: Base-Base interactions energy: -93.374 where: short stacking energy: -66.202 Base-Backbone interact. energy: 0.176 local terms energy: -104.012275 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: 0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -165.145265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.145265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.145265 (E_RNA) where: Base-Base interactions energy: -44.931 where: short stacking energy: -39.731 Base-Backbone interact. energy: -0.929 local terms energy: -119.285704 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -7.450 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: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -512.711172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.711172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.711172 (E_RNA) where: Base-Base interactions energy: -322.119 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.405 local terms energy: -190.187179 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -501.964514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.964514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.964514 (E_RNA) where: Base-Base interactions energy: -311.454 where: short stacking energy: -141.500 Base-Backbone interact. energy: 0.449 local terms energy: -190.959374 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -467.023865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.023865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.023865 (E_RNA) where: Base-Base interactions energy: -307.933 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.558 local terms energy: -158.533040 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -501.113613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.113613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.113613 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -134.048 Base-Backbone interact. energy: -1.327 local terms energy: -155.156083 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -336.084096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.084096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.084096 (E_RNA) where: Base-Base interactions energy: -191.643 where: short stacking energy: -87.148 Base-Backbone interact. energy: -0.495 local terms energy: -143.946487 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -9.122 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: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -414.066834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.066834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.066834 (E_RNA) where: Base-Base interactions energy: -266.481 where: short stacking energy: -127.256 Base-Backbone interact. energy: 0.437 local terms energy: -148.022472 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -274.826358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.826358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.826358 (E_RNA) where: Base-Base interactions energy: -155.299 where: short stacking energy: -78.266 Base-Backbone interact. energy: -0.530 local terms energy: -118.997054 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -4.906 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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -209.758108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.758108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.758108 (E_RNA) where: Base-Base interactions energy: -92.084 where: short stacking energy: -52.492 Base-Backbone interact. energy: -1.551 local terms energy: -116.122664 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: 3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -166.182510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.182510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.182510 (E_RNA) where: Base-Base interactions energy: -52.950 where: short stacking energy: -38.467 Base-Backbone interact. energy: 0.221 local terms energy: -113.453223 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: 12.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -157.811499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.811499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.811499 (E_RNA) where: Base-Base interactions energy: -61.724 where: short stacking energy: -41.357 Base-Backbone interact. energy: -1.258 local terms energy: -94.830055 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -521.289935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.289935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.289935 (E_RNA) where: Base-Base interactions energy: -336.142 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.678 local terms energy: -184.470078 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -511.370687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.370687 (E_RNA) where: Base-Base interactions energy: -330.191 where: short stacking energy: -164.464 Base-Backbone interact. energy: 0.844 local terms energy: -182.023341 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -526.983554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.983554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983554 (E_RNA) where: Base-Base interactions energy: -348.631 where: short stacking energy: -155.088 Base-Backbone interact. energy: -2.232 local terms energy: -176.121078 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -439.309949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.309949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.309949 (E_RNA) where: Base-Base interactions energy: -276.281 where: short stacking energy: -122.150 Base-Backbone interact. energy: 3.227 local terms energy: -166.256082 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -30.849 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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -472.048535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.048535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.048535 (E_RNA) where: Base-Base interactions energy: -313.705 where: short stacking energy: -135.138 Base-Backbone interact. energy: -1.442 local terms energy: -156.900818 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -324.876578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.876578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.876578 (E_RNA) where: Base-Base interactions energy: -179.036 where: short stacking energy: -91.798 Base-Backbone interact. energy: -0.694 local terms energy: -145.147021 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -287.320633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.320633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.320633 (E_RNA) where: Base-Base interactions energy: -155.736 where: short stacking energy: -89.642 Base-Backbone interact. energy: 0.476 local terms energy: -132.059962 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -228.189389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.189389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.189389 (E_RNA) where: Base-Base interactions energy: -117.112 where: short stacking energy: -60.668 Base-Backbone interact. energy: -0.470 local terms energy: -110.607097 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: 2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -193.144558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.144558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.144558 (E_RNA) where: Base-Base interactions energy: -81.433 where: short stacking energy: -68.236 Base-Backbone interact. energy: 0.135 local terms energy: -111.846860 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -174.372561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.372561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.372561 (E_RNA) where: Base-Base interactions energy: -70.734 where: short stacking energy: -65.305 Base-Backbone interact. energy: 0.812 local terms energy: -104.450225 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -498.761890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.761890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.761890 (E_RNA) where: Base-Base interactions energy: -308.010 where: short stacking energy: -152.432 Base-Backbone interact. energy: -1.743 local terms energy: -189.008569 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -41.095 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: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -550.312090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.312090 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -158.006 Base-Backbone interact. energy: 0.060 local terms energy: -170.830488 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -451.755107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.755107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.755107 (E_RNA) where: Base-Base interactions energy: -293.095 where: short stacking energy: -141.833 Base-Backbone interact. energy: 1.296 local terms energy: -159.956778 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -441.255583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.255583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.255583 (E_RNA) where: Base-Base interactions energy: -284.865 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.620 local terms energy: -155.769992 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -469.972417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.972417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.972417 (E_RNA) where: Base-Base interactions energy: -309.060 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.761 local terms energy: -160.151976 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -301.185015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.185015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.185015 (E_RNA) where: Base-Base interactions energy: -162.789 where: short stacking energy: -109.572 Base-Backbone interact. energy: 0.502 local terms energy: -138.898242 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -267.094232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.094232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.094232 (E_RNA) where: Base-Base interactions energy: -132.583 where: short stacking energy: -65.278 Base-Backbone interact. energy: -1.055 local terms energy: -133.456292 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -11.104 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: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -195.816530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.816530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.816530 (E_RNA) where: Base-Base interactions energy: -65.649 where: short stacking energy: -66.535 Base-Backbone interact. energy: -0.318 local terms energy: -129.849444 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -179.128939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.128939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.128939 (E_RNA) where: Base-Base interactions energy: -70.799 where: short stacking energy: -51.653 Base-Backbone interact. energy: -0.396 local terms energy: -107.933538 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: 3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -169.665033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.665033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.665033 (E_RNA) where: Base-Base interactions energy: -63.443 where: short stacking energy: -46.310 Base-Backbone interact. energy: 2.407 local terms energy: -108.628805 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: 1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -581.849750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849750 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -169.685 Base-Backbone interact. energy: -1.173 local terms energy: -186.906016 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -477.964343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.964343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.964343 (E_RNA) where: Base-Base interactions energy: -299.489 where: short stacking energy: -148.709 Base-Backbone interact. energy: -1.439 local terms energy: -177.036037 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -41.009 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: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -453.385157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.385157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.385157 (E_RNA) where: Base-Base interactions energy: -295.671 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.083 local terms energy: -157.631088 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -462.391474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.391474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.391474 (E_RNA) where: Base-Base interactions energy: -294.230 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.109 local terms energy: -168.052118 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -528.265074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.265074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.265074 (E_RNA) where: Base-Base interactions energy: -360.122 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.586 local terms energy: -167.556991 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -341.780018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.780018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.780018 (E_RNA) where: Base-Base interactions energy: -210.699 where: short stacking energy: -89.365 Base-Backbone interact. energy: -3.440 local terms energy: -127.641324 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -263.588202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.588202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.588202 (E_RNA) where: Base-Base interactions energy: -148.832 where: short stacking energy: -75.983 Base-Backbone interact. energy: 0.152 local terms energy: -114.908112 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -196.906649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.906649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.906649 (E_RNA) where: Base-Base interactions energy: -76.050 where: short stacking energy: -50.036 Base-Backbone interact. energy: 2.496 local terms energy: -123.352351 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -177.768539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.768539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.768539 (E_RNA) where: Base-Base interactions energy: -52.507 where: short stacking energy: -52.348 Base-Backbone interact. energy: -0.981 local terms energy: -124.281253 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -0.518 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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -174.590566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.590566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.590566 (E_RNA) where: Base-Base interactions energy: -66.844 where: short stacking energy: -66.844 Base-Backbone interact. energy: -0.609 local terms energy: -107.137545 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: 0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -594.886230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886230 (E_RNA) where: Base-Base interactions energy: -404.490 where: short stacking energy: -179.627 Base-Backbone interact. energy: -0.401 local terms energy: -189.994854 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -47.769 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: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -473.005754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.005754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.005754 (E_RNA) where: Base-Base interactions energy: -295.092 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.286 local terms energy: -177.627677 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -467.881785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.881785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.881785 (E_RNA) where: Base-Base interactions energy: -296.616 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.235 local terms energy: -171.031097 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -524.766677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.766677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.766677 (E_RNA) where: Base-Base interactions energy: -360.241 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.547 local terms energy: -163.978741 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -38.454 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -435.912037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.912037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.912037 (E_RNA) where: Base-Base interactions energy: -264.842 where: short stacking energy: -128.113 Base-Backbone interact. energy: 0.648 local terms energy: -171.717886 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -374.775304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.775304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.775304 (E_RNA) where: Base-Base interactions energy: -234.140 where: short stacking energy: -98.744 Base-Backbone interact. energy: -1.757 local terms energy: -138.877781 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -293.434765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.434765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.434765 (E_RNA) where: Base-Base interactions energy: -175.675 where: short stacking energy: -85.696 Base-Backbone interact. energy: 1.362 local terms energy: -119.121603 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -187.167610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.167610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.167610 (E_RNA) where: Base-Base interactions energy: -70.332 where: short stacking energy: -57.710 Base-Backbone interact. energy: 1.565 local terms energy: -118.400520 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -7.592 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -166.521982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.521982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.521982 (E_RNA) where: Base-Base interactions energy: -59.117 where: short stacking energy: -47.477 Base-Backbone interact. energy: 3.576 local terms energy: -110.980946 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -166.041969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.041969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.041969 (E_RNA) where: Base-Base interactions energy: -60.316 where: short stacking energy: -54.884 Base-Backbone interact. energy: -0.419 local terms energy: -105.306691 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: 0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -601.063796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063796 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -181.112 Base-Backbone interact. energy: -0.106 local terms energy: -180.120400 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.712 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: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -468.275646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.275646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.275646 (E_RNA) where: Base-Base interactions energy: -285.950 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.840 local terms energy: -181.485066 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -475.444506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.444506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.444506 (E_RNA) where: Base-Base interactions energy: -292.778 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.092 local terms energy: -182.574979 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -40.082 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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -490.108014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.108014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.108014 (E_RNA) where: Base-Base interactions energy: -324.960 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.537 local terms energy: -164.610315 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -38.901 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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -376.958050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.958050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.958050 (E_RNA) where: Base-Base interactions energy: -227.591 where: short stacking energy: -108.961 Base-Backbone interact. energy: -1.327 local terms energy: -148.039894 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -353.138215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.138215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.138215 (E_RNA) where: Base-Base interactions energy: -200.795 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.826 local terms energy: -151.517336 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -258.270929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.270929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.270929 (E_RNA) where: Base-Base interactions energy: -120.459 where: short stacking energy: -74.560 Base-Backbone interact. energy: -2.338 local terms energy: -135.473843 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -196.751912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.751912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.751912 (E_RNA) where: Base-Base interactions energy: -82.878 where: short stacking energy: -56.946 Base-Backbone interact. energy: -1.297 local terms energy: -112.576353 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -182.651389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.651389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.651389 (E_RNA) where: Base-Base interactions energy: -67.931 where: short stacking energy: -65.496 Base-Backbone interact. energy: -0.268 local terms energy: -114.452558 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -167.971384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.971384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.971384 (E_RNA) where: Base-Base interactions energy: -68.072 where: short stacking energy: -40.393 Base-Backbone interact. energy: -0.210 local terms energy: -99.688919 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: 15.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -605.888424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.888424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.888424 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -177.410 Base-Backbone interact. energy: -0.421 local terms energy: -194.687548 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -48.690 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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -481.627749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.627749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.627749 (E_RNA) where: Base-Base interactions energy: -299.072 where: short stacking energy: -144.731 Base-Backbone interact. energy: -1.251 local terms energy: -181.304750 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -448.037531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.037531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.037531 (E_RNA) where: Base-Base interactions energy: -257.626 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.242 local terms energy: -190.169062 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -506.635152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.635152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.635152 (E_RNA) where: Base-Base interactions energy: -337.341 where: short stacking energy: -148.901 Base-Backbone interact. energy: 0.819 local terms energy: -170.113815 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -39.328 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -370.021195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.021195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.021195 (E_RNA) where: Base-Base interactions energy: -226.513 where: short stacking energy: -105.168 Base-Backbone interact. energy: -1.421 local terms energy: -142.086919 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -344.572224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.572224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.572224 (E_RNA) where: Base-Base interactions energy: -191.970 where: short stacking energy: -94.883 Base-Backbone interact. energy: -1.529 local terms energy: -151.073434 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -264.094882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.094882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.094882 (E_RNA) where: Base-Base interactions energy: -131.959 where: short stacking energy: -72.571 Base-Backbone interact. energy: -0.199 local terms energy: -131.936813 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -190.911734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.911734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.911734 (E_RNA) where: Base-Base interactions energy: -82.881 where: short stacking energy: -43.108 Base-Backbone interact. energy: 1.511 local terms energy: -109.541144 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -164.111440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.111440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.111440 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -55.812 Base-Backbone interact. energy: -1.154 local terms energy: -96.762773 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -169.049722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.049722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.049722 (E_RNA) where: Base-Base interactions energy: -73.235 where: short stacking energy: -55.657 Base-Backbone interact. energy: 5.149 local terms energy: -100.964166 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -600.270419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.270419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.270419 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -181.449 Base-Backbone interact. energy: 0.654 local terms energy: -190.076364 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -478.041850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.041850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.041850 (E_RNA) where: Base-Base interactions energy: -289.339 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.905 local terms energy: -187.797846 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -41.456 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -538.612052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.612052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.612052 (E_RNA) where: Base-Base interactions energy: -354.451 where: short stacking energy: -167.571 Base-Backbone interact. energy: 0.030 local terms energy: -184.191322 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -405.828713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.828713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.828713 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.418 local terms energy: -175.803201 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -40.050 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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -424.499300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.499300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.499300 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.364 local terms energy: -159.864286 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -353.715205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.715205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.715205 (E_RNA) where: Base-Base interactions energy: -216.550 where: short stacking energy: -112.336 Base-Backbone interact. energy: -0.025 local terms energy: -137.140776 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -274.208162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.208162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.208162 (E_RNA) where: Base-Base interactions energy: -138.038 where: short stacking energy: -89.295 Base-Backbone interact. energy: 1.018 local terms energy: -137.188727 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -17.507 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -189.580611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.580611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.580611 (E_RNA) where: Base-Base interactions energy: -72.780 where: short stacking energy: -60.972 Base-Backbone interact. energy: -0.539 local terms energy: -116.260850 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -193.734056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.734056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.734056 (E_RNA) where: Base-Base interactions energy: -91.465 where: short stacking energy: -73.655 Base-Backbone interact. energy: -0.068 local terms energy: -102.200673 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -173.020301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.020301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.020301 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -59.519 Base-Backbone interact. energy: -1.113 local terms energy: -108.181675 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -596.156390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.156390 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.680 local terms energy: -193.640888 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -558.754795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.754795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754795 (E_RNA) where: Base-Base interactions energy: -380.050 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.701 local terms energy: -178.003905 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -464.693439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.693439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.693439 (E_RNA) where: Base-Base interactions energy: -284.308 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.615 local terms energy: -179.770689 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -425.701159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.701159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.701159 (E_RNA) where: Base-Base interactions energy: -250.575 where: short stacking energy: -137.481 Base-Backbone interact. energy: -0.886 local terms energy: -174.240957 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -44.317 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -423.283780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.283780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.283780 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -125.805 Base-Backbone interact. energy: -1.844 local terms energy: -161.129215 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -306.741426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.741426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.741426 (E_RNA) where: Base-Base interactions energy: -175.241 where: short stacking energy: -89.548 Base-Backbone interact. energy: -1.316 local terms energy: -130.184201 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -264.839354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.839354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.839354 (E_RNA) where: Base-Base interactions energy: -123.163 where: short stacking energy: -62.970 Base-Backbone interact. energy: -1.554 local terms energy: -140.122595 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -10.669 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: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -200.853969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.853969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.853969 (E_RNA) where: Base-Base interactions energy: -76.431 where: short stacking energy: -65.025 Base-Backbone interact. energy: 0.371 local terms energy: -124.793961 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -167.814324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.814324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.814324 (E_RNA) where: Base-Base interactions energy: -67.085 where: short stacking energy: -44.867 Base-Backbone interact. energy: 0.813 local terms energy: -101.542476 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: 4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -163.528756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.528756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.528756 (E_RNA) where: Base-Base interactions energy: -61.491 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.692 local terms energy: -101.345683 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: 3.556 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: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -605.926312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.926312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.926312 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -169.000 Base-Backbone interact. energy: -1.748 local terms energy: -189.226472 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -556.121492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.121492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.121492 (E_RNA) where: Base-Base interactions energy: -368.552 where: short stacking energy: -163.231 Base-Backbone interact. energy: -1.086 local terms energy: -186.483435 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -436.091511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.091511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.091511 (E_RNA) where: Base-Base interactions energy: -257.172 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.686 local terms energy: -178.232891 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -455.544592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.544592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.544592 (E_RNA) where: Base-Base interactions energy: -288.973 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.235 local terms energy: -166.337117 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -462.401300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.401300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.401300 (E_RNA) where: Base-Base interactions energy: -307.667 where: short stacking energy: -143.671 Base-Backbone interact. energy: -1.839 local terms energy: -152.894885 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -33.347 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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -323.490267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.490267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.490267 (E_RNA) where: Base-Base interactions energy: -200.804 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.911 local terms energy: -121.775067 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -13.450 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: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -244.343339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.343339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.343339 (E_RNA) where: Base-Base interactions energy: -122.163 where: short stacking energy: -69.844 Base-Backbone interact. energy: -0.952 local terms energy: -121.228945 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -181.881388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.881388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.881388 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -39.656 Base-Backbone interact. energy: 0.570 local terms energy: -111.389825 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -227.873859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.873859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.873859 (E_RNA) where: Base-Base interactions energy: -110.534 where: short stacking energy: -58.627 Base-Backbone interact. energy: 1.539 local terms energy: -118.879100 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -179.561662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.561662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.561662 (E_RNA) where: Base-Base interactions energy: -58.062 where: short stacking energy: -57.720 Base-Backbone interact. energy: -0.606 local terms energy: -120.893740 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -615.421641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.421641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.421641 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -171.355 Base-Backbone interact. energy: -1.184 local terms energy: -196.862221 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -48.528 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: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -555.113451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.113451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.113451 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -173.229 Base-Backbone interact. energy: -1.246 local terms energy: -168.635332 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -441.343696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.343696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.343696 (E_RNA) where: Base-Base interactions energy: -261.136 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.273 local terms energy: -179.934468 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -458.219833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.219833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.219833 (E_RNA) where: Base-Base interactions energy: -309.441 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.426 local terms energy: -148.352946 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -453.764744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.764744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.764744 (E_RNA) where: Base-Base interactions energy: -290.685 where: short stacking energy: -117.106 Base-Backbone interact. energy: 2.366 local terms energy: -165.446107 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -30.882 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: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -325.200915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.200915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.200915 (E_RNA) where: Base-Base interactions energy: -179.372 where: short stacking energy: -86.307 Base-Backbone interact. energy: -1.788 local terms energy: -144.041033 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -249.795741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.795741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.795741 (E_RNA) where: Base-Base interactions energy: -123.583 where: short stacking energy: -87.055 Base-Backbone interact. energy: -0.239 local terms energy: -125.973614 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -223.996380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.996380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.996380 (E_RNA) where: Base-Base interactions energy: -111.073 where: short stacking energy: -63.052 Base-Backbone interact. energy: 0.619 local terms energy: -113.542404 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -178.822458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.822458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.822458 (E_RNA) where: Base-Base interactions energy: -73.283 where: short stacking energy: -41.336 Base-Backbone interact. energy: -2.047 local terms energy: -103.493055 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: 1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -171.578329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.578329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.578329 (E_RNA) where: Base-Base interactions energy: -57.770 where: short stacking energy: -53.229 Base-Backbone interact. energy: -0.378 local terms energy: -113.430391 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: 9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -607.200597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.200597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200597 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -178.293 Base-Backbone interact. energy: 0.859 local terms energy: -190.996385 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -49.901 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -588.120125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120125 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -159.629 Base-Backbone interact. energy: 2.209 local terms energy: -182.089669 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -46.171 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -521.120797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.120797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120797 (E_RNA) where: Base-Base interactions energy: -344.365 where: short stacking energy: -150.124 Base-Backbone interact. energy: -1.126 local terms energy: -175.630124 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -419.232078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.232078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.232078 (E_RNA) where: Base-Base interactions energy: -256.365 where: short stacking energy: -128.142 Base-Backbone interact. energy: -0.104 local terms energy: -162.763231 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -501.852203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.852203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.852203 (E_RNA) where: Base-Base interactions energy: -331.678 where: short stacking energy: -140.839 Base-Backbone interact. energy: -1.020 local terms energy: -169.153729 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -319.925223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.925223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.925223 (E_RNA) where: Base-Base interactions energy: -186.404 where: short stacking energy: -94.849 Base-Backbone interact. energy: -1.148 local terms energy: -132.373537 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -278.132297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.132297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.132297 (E_RNA) where: Base-Base interactions energy: -156.755 where: short stacking energy: -72.660 Base-Backbone interact. energy: -0.558 local terms energy: -120.818954 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -234.549453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.549453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.549453 (E_RNA) where: Base-Base interactions energy: -122.426 where: short stacking energy: -87.880 Base-Backbone interact. energy: 0.637 local terms energy: -112.759580 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -208.532513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.532513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.532513 (E_RNA) where: Base-Base interactions energy: -71.176 where: short stacking energy: -61.520 Base-Backbone interact. energy: -0.323 local terms energy: -137.033344 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -169.367863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.367863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.367863 (E_RNA) where: Base-Base interactions energy: -49.747 where: short stacking energy: -46.153 Base-Backbone interact. energy: -0.903 local terms energy: -118.718141 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: 1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -618.053711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.053711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.053711 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -175.680 Base-Backbone interact. energy: -1.184 local terms energy: -192.331659 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -44.615 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -585.540501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540501 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.630 local terms energy: -192.737406 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -512.914263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.914263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.914263 (E_RNA) where: Base-Base interactions energy: -350.979 where: short stacking energy: -152.869 Base-Backbone interact. energy: -1.106 local terms energy: -160.828956 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -446.478623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.478623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.478623 (E_RNA) where: Base-Base interactions energy: -297.070 where: short stacking energy: -121.457 Base-Backbone interact. energy: 0.011 local terms energy: -149.420485 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -388.826612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.826612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.826612 (E_RNA) where: Base-Base interactions energy: -231.690 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.085 local terms energy: -157.051471 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -351.741543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.741543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.741543 (E_RNA) where: Base-Base interactions energy: -215.595 where: short stacking energy: -114.030 Base-Backbone interact. energy: 0.686 local terms energy: -136.832641 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -16.287 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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -319.998847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.998847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.998847 (E_RNA) where: Base-Base interactions energy: -174.381 where: short stacking energy: -84.854 Base-Backbone interact. energy: -0.948 local terms energy: -144.669333 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -251.068262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.068262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.068262 (E_RNA) where: Base-Base interactions energy: -129.085 where: short stacking energy: -78.500 Base-Backbone interact. energy: -0.159 local terms energy: -121.823953 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -6.633 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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -182.341164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.341164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.341164 (E_RNA) where: Base-Base interactions energy: -53.591 where: short stacking energy: -40.256 Base-Backbone interact. energy: -0.740 local terms energy: -128.010528 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -162.336504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.336504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.336504 (E_RNA) where: Base-Base interactions energy: -54.029 where: short stacking energy: -48.672 Base-Backbone interact. energy: -0.985 local terms energy: -107.322995 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -613.084153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.084153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.084153 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -178.653 Base-Backbone interact. energy: 1.502 local terms energy: -185.752142 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -587.220903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.220903 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.639 local terms energy: -185.332627 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -494.820776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.820776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.820776 (E_RNA) where: Base-Base interactions energy: -320.716 where: short stacking energy: -153.341 Base-Backbone interact. energy: 1.910 local terms energy: -176.014848 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -419.038314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.038314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.038314 (E_RNA) where: Base-Base interactions energy: -258.720 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.638 local terms energy: -159.680063 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -29.074 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: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -371.854418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.854418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.854418 (E_RNA) where: Base-Base interactions energy: -201.961 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.113 local terms energy: -169.780274 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -348.412078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.412078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.412078 (E_RNA) where: Base-Base interactions energy: -205.009 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.890 local terms energy: -142.513283 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -271.565320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.565320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.565320 (E_RNA) where: Base-Base interactions energy: -155.587 where: short stacking energy: -84.303 Base-Backbone interact. energy: 0.463 local terms energy: -116.440780 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -11.513 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -210.123766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.123766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.123766 (E_RNA) where: Base-Base interactions energy: -99.935 where: short stacking energy: -45.214 Base-Backbone interact. energy: -0.531 local terms energy: -109.657892 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -177.281539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.281539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.281539 (E_RNA) where: Base-Base interactions energy: -79.944 where: short stacking energy: -59.700 Base-Backbone interact. energy: -0.399 local terms energy: -96.939147 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: 12.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -165.635225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.635225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.635225 (E_RNA) where: Base-Base interactions energy: -65.858 where: short stacking energy: -56.917 Base-Backbone interact. energy: 3.553 local terms energy: -103.329955 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -624.482880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.482880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.482880 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -166.534 Base-Backbone interact. energy: -1.002 local terms energy: -195.125536 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -45.099 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: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -596.466014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466014 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.775 local terms energy: -186.312038 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -499.097343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.097343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.097343 (E_RNA) where: Base-Base interactions energy: -323.699 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.461 local terms energy: -174.937783 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -441.998144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.998144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.998144 (E_RNA) where: Base-Base interactions energy: -279.020 where: short stacking energy: -134.471 Base-Backbone interact. energy: 0.002 local terms energy: -162.980570 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -378.863537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.863537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.863537 (E_RNA) where: Base-Base interactions energy: -216.212 where: short stacking energy: -124.185 Base-Backbone interact. energy: -0.237 local terms energy: -162.413631 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -340.147488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.147488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.147488 (E_RNA) where: Base-Base interactions energy: -195.241 where: short stacking energy: -110.327 Base-Backbone interact. energy: 4.957 local terms energy: -149.863525 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -242.172797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.172797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.172797 (E_RNA) where: Base-Base interactions energy: -112.069 where: short stacking energy: -65.829 Base-Backbone interact. energy: -1.276 local terms energy: -128.827649 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -252.879674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.879674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.879674 (E_RNA) where: Base-Base interactions energy: -133.048 where: short stacking energy: -77.477 Base-Backbone interact. energy: -1.475 local terms energy: -118.356643 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -25.269 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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -186.505589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.505589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.505589 (E_RNA) where: Base-Base interactions energy: -75.164 where: short stacking energy: -49.681 Base-Backbone interact. energy: 2.728 local terms energy: -114.069584 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -177.064645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.064645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.064645 (E_RNA) where: Base-Base interactions energy: -59.729 where: short stacking energy: -55.082 Base-Backbone interact. energy: -1.104 local terms energy: -116.231840 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -621.856822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.856822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.856822 (E_RNA) where: Base-Base interactions energy: -441.009 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.386 local terms energy: -180.461131 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -603.939313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939313 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.830 local terms energy: -192.030707 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -469.527697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.527697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.527697 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -146.720 Base-Backbone interact. energy: -1.235 local terms energy: -174.416326 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -498.955859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.955859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.955859 (E_RNA) where: Base-Base interactions energy: -319.973 where: short stacking energy: -156.083 Base-Backbone interact. energy: 0.732 local terms energy: -179.714041 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -40.503 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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -373.333507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.333507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.333507 (E_RNA) where: Base-Base interactions energy: -216.317 where: short stacking energy: -112.362 Base-Backbone interact. energy: -0.517 local terms energy: -156.499341 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -378.604047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.604047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.604047 (E_RNA) where: Base-Base interactions energy: -214.097 where: short stacking energy: -128.735 Base-Backbone interact. energy: -1.843 local terms energy: -162.663719 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -281.765783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.765783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.765783 (E_RNA) where: Base-Base interactions energy: -163.611 where: short stacking energy: -91.550 Base-Backbone interact. energy: -1.198 local terms energy: -116.956986 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -17.001 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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -243.382677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.382677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.382677 (E_RNA) where: Base-Base interactions energy: -122.640 where: short stacking energy: -71.268 Base-Backbone interact. energy: 1.119 local terms energy: -121.862063 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -216.354104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.354104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.354104 (E_RNA) where: Base-Base interactions energy: -101.088 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.130 local terms energy: -115.135450 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -156.849528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.849528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.849528 (E_RNA) where: Base-Base interactions energy: -40.447 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.922 local terms energy: -115.480217 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -615.302574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.302574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.302574 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -149.861 Base-Backbone interact. energy: -1.187 local terms energy: -193.064775 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -611.933184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.933184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.933184 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -172.553 Base-Backbone interact. energy: -1.431 local terms energy: -183.248359 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -480.866165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.866165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.866165 (E_RNA) where: Base-Base interactions energy: -303.788 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.657 local terms energy: -176.420936 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -487.770849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.770849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.770849 (E_RNA) where: Base-Base interactions energy: -328.421 where: short stacking energy: -149.881 Base-Backbone interact. energy: -1.580 local terms energy: -157.770211 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -40.502 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: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -382.251609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.251609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.251609 (E_RNA) where: Base-Base interactions energy: -235.070 where: short stacking energy: -117.017 Base-Backbone interact. energy: -1.076 local terms energy: -146.105619 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -377.165842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.165842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.165842 (E_RNA) where: Base-Base interactions energy: -220.807 where: short stacking energy: -134.809 Base-Backbone interact. energy: 1.128 local terms energy: -157.486084 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -240.055142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.055142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.055142 (E_RNA) where: Base-Base interactions energy: -128.675 where: short stacking energy: -67.587 Base-Backbone interact. energy: 1.650 local terms energy: -113.029606 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -281.265293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.265293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.265293 (E_RNA) where: Base-Base interactions energy: -150.243 where: short stacking energy: -75.441 Base-Backbone interact. energy: 1.198 local terms energy: -132.220102 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -10.477 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: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -179.793112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.793112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.793112 (E_RNA) where: Base-Base interactions energy: -60.671 where: short stacking energy: -59.809 Base-Backbone interact. energy: -0.762 local terms energy: -118.359880 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -162.264035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.264035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.264035 (E_RNA) where: Base-Base interactions energy: -50.616 where: short stacking energy: -37.961 Base-Backbone interact. energy: 3.908 local terms energy: -115.556086 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: 10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -627.949261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.949261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.949261 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -171.849 Base-Backbone interact. energy: -1.555 local terms energy: -193.768073 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -626.943360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.943360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.943360 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -166.748 Base-Backbone interact. energy: -1.431 local terms energy: -180.070294 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -46.027 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -500.884029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.884029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.884029 (E_RNA) where: Base-Base interactions energy: -335.161 where: short stacking energy: -146.212 Base-Backbone interact. energy: -1.620 local terms energy: -164.103143 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -35.915 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -471.829846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.829846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.829846 (E_RNA) where: Base-Base interactions energy: -310.693 where: short stacking energy: -130.258 Base-Backbone interact. energy: -0.725 local terms energy: -160.412216 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -385.710819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.710819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.710819 (E_RNA) where: Base-Base interactions energy: -240.253 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.181 local terms energy: -145.276736 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -22.960 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -360.323249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.323249 (E_RNA) where: Base-Base interactions energy: -209.505 where: short stacking energy: -135.052 Base-Backbone interact. energy: -0.983 local terms energy: -149.835023 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -332.521075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.521075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.521075 (E_RNA) where: Base-Base interactions energy: -186.672 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.597 local terms energy: -145.252565 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -26.869 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -191.711668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.711668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.711668 (E_RNA) where: Base-Base interactions energy: -88.085 where: short stacking energy: -58.322 Base-Backbone interact. energy: -1.747 local terms energy: -101.879925 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -164.192349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.192349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.192349 (E_RNA) where: Base-Base interactions energy: -61.525 where: short stacking energy: -49.391 Base-Backbone interact. energy: -1.800 local terms energy: -100.867234 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -12.172 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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -192.330035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.330035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.330035 (E_RNA) where: Base-Base interactions energy: -87.850 where: short stacking energy: -54.658 Base-Backbone interact. energy: -1.127 local terms energy: -103.353450 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: 6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -628.873275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.873275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.873275 (E_RNA) where: Base-Base interactions energy: -443.629 where: short stacking energy: -172.539 Base-Backbone interact. energy: -1.434 local terms energy: -183.810016 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -616.903120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.903120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.903120 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -168.611 Base-Backbone interact. energy: 0.398 local terms energy: -177.289285 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -534.205154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.205154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.205154 (E_RNA) where: Base-Base interactions energy: -345.872 where: short stacking energy: -161.065 Base-Backbone interact. energy: -1.652 local terms energy: -186.681273 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -461.722146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.722146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.722146 (E_RNA) where: Base-Base interactions energy: -282.547 where: short stacking energy: -131.048 Base-Backbone interact. energy: -0.333 local terms energy: -178.841314 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -390.011709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.011709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.011709 (E_RNA) where: Base-Base interactions energy: -233.886 where: short stacking energy: -125.788 Base-Backbone interact. energy: -1.907 local terms energy: -154.218321 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -329.931822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.931822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.931822 (E_RNA) where: Base-Base interactions energy: -188.009 where: short stacking energy: -109.289 Base-Backbone interact. energy: -0.416 local terms energy: -141.506789 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -325.886343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.886343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.886343 (E_RNA) where: Base-Base interactions energy: -180.782 where: short stacking energy: -98.656 Base-Backbone interact. energy: 0.689 local terms energy: -145.793673 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -187.906645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.906645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.906645 (E_RNA) where: Base-Base interactions energy: -70.098 where: short stacking energy: -56.622 Base-Backbone interact. energy: 0.056 local terms energy: -117.864751 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -3.999 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -176.454054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.454054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.454054 (E_RNA) where: Base-Base interactions energy: -83.410 where: short stacking energy: -52.232 Base-Backbone interact. energy: -0.589 local terms energy: -92.454861 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: 5.938 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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -171.549579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.549579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.549579 (E_RNA) where: Base-Base interactions energy: -61.617 where: short stacking energy: -46.318 Base-Backbone interact. energy: -0.500 local terms energy: -109.432611 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -634.776479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.776479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.776479 (E_RNA) where: Base-Base interactions energy: -449.522 where: short stacking energy: -179.599 Base-Backbone interact. energy: 0.320 local terms energy: -185.574568 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -45.763 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -612.998202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.998202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.998202 (E_RNA) where: Base-Base interactions energy: -423.654 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.993 local terms energy: -188.351004 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -47.920 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -520.137154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.137154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.137154 (E_RNA) where: Base-Base interactions energy: -338.148 where: short stacking energy: -156.542 Base-Backbone interact. energy: -1.255 local terms energy: -180.733728 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.762 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: 32 Temperature: 1.050000 Total energy: -438.435435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.435435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.435435 (E_RNA) where: Base-Base interactions energy: -263.317 where: short stacking energy: -125.399 Base-Backbone interact. energy: -1.121 local terms energy: -173.998341 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -385.492795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.492795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.492795 (E_RNA) where: Base-Base interactions energy: -231.505 where: short stacking energy: -119.824 Base-Backbone interact. energy: 1.393 local terms energy: -155.380259 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -328.133524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.133524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.133524 (E_RNA) where: Base-Base interactions energy: -178.137 where: short stacking energy: -90.848 Base-Backbone interact. energy: -1.177 local terms energy: -148.818969 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -20.745 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -313.684599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.684599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.684599 (E_RNA) where: Base-Base interactions energy: -179.178 where: short stacking energy: -85.129 Base-Backbone interact. energy: -0.398 local terms energy: -134.108143 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -20.542 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: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -181.848703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.848703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.848703 (E_RNA) where: Base-Base interactions energy: -72.629 where: short stacking energy: -50.962 Base-Backbone interact. energy: 2.546 local terms energy: -111.765974 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: 4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -164.100617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.100617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.100617 (E_RNA) where: Base-Base interactions energy: -50.887 where: short stacking energy: -49.775 Base-Backbone interact. energy: -0.125 local terms energy: -113.088585 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: 0.703 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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -177.838923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.838923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.838923 (E_RNA) where: Base-Base interactions energy: -65.204 where: short stacking energy: -59.966 Base-Backbone interact. energy: -0.878 local terms energy: -111.757313 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: 0.450 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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -636.278612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.278612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.278612 (E_RNA) where: Base-Base interactions energy: -447.454 where: short stacking energy: -182.960 Base-Backbone interact. energy: -0.460 local terms energy: -188.364660 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -50.374 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: 33 Temperature: 0.950000 Total energy: -591.825851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825851 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -169.688 Base-Backbone interact. energy: 0.028 local terms energy: -170.875493 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -542.371875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.371875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371875 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -167.248 Base-Backbone interact. energy: -2.341 local terms energy: -166.321438 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -439.208350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.208350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.208350 (E_RNA) where: Base-Base interactions energy: -277.268 where: short stacking energy: -145.406 Base-Backbone interact. energy: -0.575 local terms energy: -161.365102 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -400.165915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.165915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.165915 (E_RNA) where: Base-Base interactions energy: -247.107 where: short stacking energy: -123.100 Base-Backbone interact. energy: -1.462 local terms energy: -151.596642 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -338.818751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.818751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.818751 (E_RNA) where: Base-Base interactions energy: -184.553 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.901 local terms energy: -153.365176 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -306.560435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.560435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.560435 (E_RNA) where: Base-Base interactions energy: -177.012 where: short stacking energy: -81.349 Base-Backbone interact. energy: 0.953 local terms energy: -130.502271 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -188.917551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.917551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.917551 (E_RNA) where: Base-Base interactions energy: -69.397 where: short stacking energy: -50.744 Base-Backbone interact. energy: 0.500 local terms energy: -120.020694 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -184.675561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.675561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.675561 (E_RNA) where: Base-Base interactions energy: -76.952 where: short stacking energy: -52.955 Base-Backbone interact. energy: 0.362 local terms energy: -108.085629 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -164.577053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.577053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.577053 (E_RNA) where: Base-Base interactions energy: -56.816 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.382 local terms energy: -107.378746 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: 3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -640.751720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.751720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.751720 (E_RNA) where: Base-Base interactions energy: -458.057 where: short stacking energy: -184.925 Base-Backbone interact. energy: -0.340 local terms energy: -182.354493 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -50.116 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -608.174316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.174316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.174316 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -169.930 Base-Backbone interact. energy: 1.651 local terms energy: -185.598079 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -42.930 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: 34 Temperature: 1.000000 Total energy: -541.851894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.851894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.851894 (E_RNA) where: Base-Base interactions energy: -365.785 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.361 local terms energy: -175.705627 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -439.958158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.958158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.958158 (E_RNA) where: Base-Base interactions energy: -270.826 where: short stacking energy: -131.751 Base-Backbone interact. energy: 1.226 local terms energy: -170.358313 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -419.232065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.232065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.232065 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -130.755 Base-Backbone interact. energy: 0.190 local terms energy: -170.195948 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -365.814441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.814441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.814441 (E_RNA) where: Base-Base interactions energy: -215.007 where: short stacking energy: -103.657 Base-Backbone interact. energy: 0.147 local terms energy: -150.954914 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -25.263 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -322.766146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.766146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.766146 (E_RNA) where: Base-Base interactions energy: -172.225 where: short stacking energy: -96.355 Base-Backbone interact. energy: -0.475 local terms energy: -150.066062 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -29.305 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -189.979667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.979667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.979667 (E_RNA) where: Base-Base interactions energy: -75.379 where: short stacking energy: -61.637 Base-Backbone interact. energy: -0.402 local terms energy: -114.199267 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: 1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -182.677728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.677728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.677728 (E_RNA) where: Base-Base interactions energy: -70.158 where: short stacking energy: -59.421 Base-Backbone interact. energy: -0.739 local terms energy: -111.780896 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -177.046691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.046691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.046691 (E_RNA) where: Base-Base interactions energy: -79.201 where: short stacking energy: -61.871 Base-Backbone interact. energy: 0.223 local terms energy: -98.069515 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: 3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -649.478493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.478493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.478493 (E_RNA) where: Base-Base interactions energy: -450.657 where: short stacking energy: -179.772 Base-Backbone interact. energy: -0.433 local terms energy: -198.389155 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -588.805035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805035 (E_RNA) where: Base-Base interactions energy: -413.231 where: short stacking energy: -172.595 Base-Backbone interact. energy: -1.203 local terms energy: -174.370980 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -43.849 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: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -530.764808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.764808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764808 (E_RNA) where: Base-Base interactions energy: -362.530 where: short stacking energy: -175.388 Base-Backbone interact. energy: -2.196 local terms energy: -166.038718 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -41.374 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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -438.586594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.586594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.586594 (E_RNA) where: Base-Base interactions energy: -277.406 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.326 local terms energy: -160.853990 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -395.814087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.814087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.814087 (E_RNA) where: Base-Base interactions energy: -249.941 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.291 local terms energy: -145.581630 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -21.972 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -336.584947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.584947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.584947 (E_RNA) where: Base-Base interactions energy: -189.238 where: short stacking energy: -112.035 Base-Backbone interact. energy: -0.280 local terms energy: -147.066804 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -25.021 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -311.856105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.856105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.856105 (E_RNA) where: Base-Base interactions energy: -163.404 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.401 local terms energy: -148.050278 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -21.349 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -236.873565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.873565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.873565 (E_RNA) where: Base-Base interactions energy: -109.312 where: short stacking energy: -65.730 Base-Backbone interact. energy: -0.378 local terms energy: -127.183768 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -4.882 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -168.509403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.509403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.509403 (E_RNA) where: Base-Base interactions energy: -55.676 where: short stacking energy: -47.199 Base-Backbone interact. energy: 0.781 local terms energy: -113.614253 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -177.045379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.045379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.045379 (E_RNA) where: Base-Base interactions energy: -67.492 where: short stacking energy: -61.958 Base-Backbone interact. energy: 0.184 local terms energy: -109.737343 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -9.254 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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -633.643103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.643103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.643103 (E_RNA) where: Base-Base interactions energy: -450.442 where: short stacking energy: -179.553 Base-Backbone interact. energy: -0.893 local terms energy: -182.307928 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -44.833 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -595.139464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.139464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.139464 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.717 local terms energy: -186.761133 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -526.960798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.960798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.960798 (E_RNA) where: Base-Base interactions energy: -349.303 where: short stacking energy: -147.204 Base-Backbone interact. energy: 0.257 local terms energy: -177.914752 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -442.130238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.130238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.130238 (E_RNA) where: Base-Base interactions energy: -272.760 where: short stacking energy: -138.366 Base-Backbone interact. energy: -0.082 local terms energy: -169.288204 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -41.845 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: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -411.318265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.318265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.318265 (E_RNA) where: Base-Base interactions energy: -231.311 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.855 local terms energy: -179.151625 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -338.805984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.805984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.805984 (E_RNA) where: Base-Base interactions energy: -201.834 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.276 local terms energy: -136.696315 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -231.824760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.824760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.824760 (E_RNA) where: Base-Base interactions energy: -106.269 where: short stacking energy: -84.755 Base-Backbone interact. energy: -0.524 local terms energy: -125.031802 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -1.611 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -281.192740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.192740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.192740 (E_RNA) where: Base-Base interactions energy: -126.404 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.307 local terms energy: -154.481023 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -16.698 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -167.611078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.611078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.611078 (E_RNA) where: Base-Base interactions energy: -55.074 where: short stacking energy: -39.045 Base-Backbone interact. energy: -0.877 local terms energy: -111.660012 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: 7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -157.975006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.975006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.975006 (E_RNA) where: Base-Base interactions energy: -61.485 where: short stacking energy: -46.403 Base-Backbone interact. energy: 1.055 local terms energy: -97.545168 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: 1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -639.857819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.857819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.857819 (E_RNA) where: Base-Base interactions energy: -454.408 where: short stacking energy: -159.777 Base-Backbone interact. energy: -1.494 local terms energy: -183.956585 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -39.984 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -595.562784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.562784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.562784 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.616 local terms energy: -184.489629 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -524.310429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.310429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.310429 (E_RNA) where: Base-Base interactions energy: -362.149 where: short stacking energy: -146.012 Base-Backbone interact. energy: -1.692 local terms energy: -160.468785 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -446.051553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.051553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.051553 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.312 local terms energy: -171.192924 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -42.759 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: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -415.552854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.552854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.552854 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.619 local terms energy: -162.745194 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -32.802 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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -371.733975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.733975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.733975 (E_RNA) where: Base-Base interactions energy: -217.974 where: short stacking energy: -113.932 Base-Backbone interact. energy: -0.657 local terms energy: -153.102937 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -205.686365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.686365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.686365 (E_RNA) where: Base-Base interactions energy: -64.956 where: short stacking energy: -62.650 Base-Backbone interact. energy: 0.846 local terms energy: -141.576874 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -196.408345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.408345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.408345 (E_RNA) where: Base-Base interactions energy: -91.880 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.299 local terms energy: -104.228763 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -16.885 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: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -179.696866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.696866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.696866 (E_RNA) where: Base-Base interactions energy: -72.236 where: short stacking energy: -61.843 Base-Backbone interact. energy: -2.035 local terms energy: -105.425511 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: 2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -169.615193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.615193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.615193 (E_RNA) where: Base-Base interactions energy: -66.483 where: short stacking energy: -62.039 Base-Backbone interact. energy: -0.256 local terms energy: -102.876328 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -653.641517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.641517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.641517 (E_RNA) where: Base-Base interactions energy: -462.086 where: short stacking energy: -168.604 Base-Backbone interact. energy: -1.741 local terms energy: -189.814189 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -589.901796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.901796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901796 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.998 local terms energy: -175.718546 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -457.163101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.163101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.163101 (E_RNA) where: Base-Base interactions energy: -277.016 where: short stacking energy: -148.085 Base-Backbone interact. energy: 0.701 local terms energy: -180.848504 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -44.270 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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -503.759453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.759453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.759453 (E_RNA) where: Base-Base interactions energy: -339.453 where: short stacking energy: -149.830 Base-Backbone interact. energy: -1.349 local terms energy: -162.957890 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -39.277 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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -419.346126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.346126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.346126 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.893 local terms energy: -156.470018 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -30.209 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -388.336628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.336628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.336628 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -128.595 Base-Backbone interact. energy: 1.083 local terms energy: -137.599583 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -194.964943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.964943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.964943 (E_RNA) where: Base-Base interactions energy: -75.976 where: short stacking energy: -66.694 Base-Backbone interact. energy: -0.666 local terms energy: -118.323364 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -208.796781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.796781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.796781 (E_RNA) where: Base-Base interactions energy: -80.613 where: short stacking energy: -67.640 Base-Backbone interact. energy: 0.258 local terms energy: -128.442403 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -11.411 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -184.136770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.136770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.136770 (E_RNA) where: Base-Base interactions energy: -62.678 where: short stacking energy: -60.391 Base-Backbone interact. energy: -0.513 local terms energy: -120.945343 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -0.288 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: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -170.632434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.632434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.632434 (E_RNA) where: Base-Base interactions energy: -64.001 where: short stacking energy: -41.664 Base-Backbone interact. energy: 0.110 local terms energy: -106.741166 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: 4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -663.422585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.422585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.422585 (E_RNA) where: Base-Base interactions energy: -465.494 where: short stacking energy: -174.861 Base-Backbone interact. energy: 0.100 local terms energy: -198.029318 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -584.141159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.141159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.141159 (E_RNA) where: Base-Base interactions energy: -386.056 where: short stacking energy: -147.012 Base-Backbone interact. energy: -2.147 local terms energy: -195.938623 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -473.330099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.330099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.330099 (E_RNA) where: Base-Base interactions energy: -294.675 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.860 local terms energy: -177.795128 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -39.709 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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -496.008548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.008548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.008548 (E_RNA) where: Base-Base interactions energy: -332.359 where: short stacking energy: -137.135 Base-Backbone interact. energy: -1.781 local terms energy: -161.868183 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -389.608614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.608614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.608614 (E_RNA) where: Base-Base interactions energy: -232.082 where: short stacking energy: -124.631 Base-Backbone interact. energy: 1.201 local terms energy: -158.727293 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -371.171761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.171761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.171761 (E_RNA) where: Base-Base interactions energy: -237.689 where: short stacking energy: -96.924 Base-Backbone interact. energy: 0.019 local terms energy: -133.501661 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -216.059081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.059081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.059081 (E_RNA) where: Base-Base interactions energy: -89.365 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.314 local terms energy: -126.379579 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -178.724187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.724187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.724187 (E_RNA) where: Base-Base interactions energy: -67.337 where: short stacking energy: -59.692 Base-Backbone interact. energy: -0.272 local terms energy: -111.115043 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -2.730 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: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -176.257374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.257374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.257374 (E_RNA) where: Base-Base interactions energy: -48.296 where: short stacking energy: -49.026 Base-Backbone interact. energy: 0.236 local terms energy: -128.196702 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -173.130103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.130103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.130103 (E_RNA) where: Base-Base interactions energy: -63.652 where: short stacking energy: -48.260 Base-Backbone interact. energy: 0.127 local terms energy: -109.605730 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: 6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -658.300558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.300558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.300558 (E_RNA) where: Base-Base interactions energy: -466.818 where: short stacking energy: -166.000 Base-Backbone interact. energy: -2.504 local terms energy: -188.978581 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -45.198 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -588.443308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.443308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443308 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.769 local terms energy: -177.433655 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -44.817 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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -533.911853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.911853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.911853 (E_RNA) where: Base-Base interactions energy: -358.676 where: short stacking energy: -151.960 Base-Backbone interact. energy: 1.194 local terms energy: -176.429789 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -449.737083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.737083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.737083 (E_RNA) where: Base-Base interactions energy: -276.811 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.372 local terms energy: -172.553946 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -42.581 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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -397.109589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.109589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.109589 (E_RNA) where: Base-Base interactions energy: -217.190 where: short stacking energy: -127.301 Base-Backbone interact. energy: -0.444 local terms energy: -179.475088 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -356.609793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.609793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.609793 (E_RNA) where: Base-Base interactions energy: -212.724 where: short stacking energy: -104.664 Base-Backbone interact. energy: 2.036 local terms energy: -145.921651 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -211.239571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.239571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.239571 (E_RNA) where: Base-Base interactions energy: -95.662 where: short stacking energy: -84.584 Base-Backbone interact. energy: 0.311 local terms energy: -115.888615 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -316.268734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.268734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.268734 (E_RNA) where: Base-Base interactions energy: -192.171 where: short stacking energy: -79.514 Base-Backbone interact. energy: -2.314 local terms energy: -121.784362 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -181.218498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.218498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.218498 (E_RNA) where: Base-Base interactions energy: -82.112 where: short stacking energy: -56.577 Base-Backbone interact. energy: -1.142 local terms energy: -97.964672 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: 6.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -171.335939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.335939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.335939 (E_RNA) where: Base-Base interactions energy: -66.084 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.789 local terms energy: -104.462375 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -634.182904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.182904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.182904 (E_RNA) where: Base-Base interactions energy: -448.521 where: short stacking energy: -169.223 Base-Backbone interact. energy: -2.064 local terms energy: -183.597747 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.949 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: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -543.868446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.868446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.868446 (E_RNA) where: Base-Base interactions energy: -364.243 where: short stacking energy: -149.760 Base-Backbone interact. energy: -1.571 local terms energy: -178.055275 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -592.097605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.097605 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -164.856 Base-Backbone interact. energy: -1.687 local terms energy: -172.920438 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -430.337996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.337996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.337996 (E_RNA) where: Base-Base interactions energy: -259.897 where: short stacking energy: -134.816 Base-Backbone interact. energy: -1.108 local terms energy: -169.332784 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -418.403523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.403523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.403523 (E_RNA) where: Base-Base interactions energy: -252.962 where: short stacking energy: -122.590 Base-Backbone interact. energy: -0.106 local terms energy: -165.335643 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -370.022881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.022881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.022881 (E_RNA) where: Base-Base interactions energy: -225.159 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.321 local terms energy: -144.542836 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -208.846860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.846860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.846860 (E_RNA) where: Base-Base interactions energy: -76.337 where: short stacking energy: -76.810 Base-Backbone interact. energy: 0.206 local terms energy: -132.715913 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -13.231 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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -314.588456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.588456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.588456 (E_RNA) where: Base-Base interactions energy: -180.902 where: short stacking energy: -93.224 Base-Backbone interact. energy: -0.377 local terms energy: -133.310244 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -187.228628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.228628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.228628 (E_RNA) where: Base-Base interactions energy: -65.668 where: short stacking energy: -54.766 Base-Backbone interact. energy: -0.775 local terms energy: -120.786391 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -174.216220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.216220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.216220 (E_RNA) where: Base-Base interactions energy: -56.078 where: short stacking energy: -37.129 Base-Backbone interact. energy: -0.889 local terms energy: -117.248703 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: 1.810 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: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -561.612215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.612215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612215 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -153.903 Base-Backbone interact. energy: -1.523 local terms energy: -179.102866 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -44.573 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: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -609.845769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.845769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.845769 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.443 local terms energy: -192.052144 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -601.237429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.237429 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -154.234 Base-Backbone interact. energy: 1.406 local terms energy: -176.221606 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -447.475927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.475927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.475927 (E_RNA) where: Base-Base interactions energy: -282.029 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.349 local terms energy: -165.097847 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -390.717838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.717838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717838 (E_RNA) where: Base-Base interactions energy: -228.191 where: short stacking energy: -113.332 Base-Backbone interact. energy: -0.385 local terms energy: -162.142190 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -25.551 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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -433.088814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.088814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.088814 (E_RNA) where: Base-Base interactions energy: -264.573 where: short stacking energy: -121.499 Base-Backbone interact. energy: -0.449 local terms energy: -168.067317 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -333.284876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.284876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.284876 (E_RNA) where: Base-Base interactions energy: -217.972 where: short stacking energy: -108.046 Base-Backbone interact. energy: -1.844 local terms energy: -113.468717 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -183.322273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.322273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.322273 (E_RNA) where: Base-Base interactions energy: -56.752 where: short stacking energy: -51.078 Base-Backbone interact. energy: -0.395 local terms energy: -126.175297 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -9.394 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: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -179.388215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.388215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.388215 (E_RNA) where: Base-Base interactions energy: -68.736 where: short stacking energy: -67.998 Base-Backbone interact. energy: -1.113 local terms energy: -109.539376 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -165.307240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.307240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.307240 (E_RNA) where: Base-Base interactions energy: -63.634 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.238 local terms energy: -101.435450 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -567.604151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.604151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604151 (E_RNA) where: Base-Base interactions energy: -382.032 where: short stacking energy: -170.913 Base-Backbone interact. energy: -1.185 local terms energy: -184.387020 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -594.652618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.652618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.652618 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.940 local terms energy: -187.767489 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -42.347 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -604.066300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.066300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066300 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -175.917 Base-Backbone interact. energy: -0.443 local terms energy: -174.792212 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -387.396340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.396340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.396340 (E_RNA) where: Base-Base interactions energy: -210.591 where: short stacking energy: -119.241 Base-Backbone interact. energy: -0.226 local terms energy: -176.578690 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -34.239 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -446.463776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.463776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.463776 (E_RNA) where: Base-Base interactions energy: -302.706 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.300 local terms energy: -143.457495 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -425.770271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.770271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.770271 (E_RNA) where: Base-Base interactions energy: -268.448 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.217 local terms energy: -157.104922 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -337.736993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.736993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.736993 (E_RNA) where: Base-Base interactions energy: -211.531 where: short stacking energy: -106.279 Base-Backbone interact. energy: -0.896 local terms energy: -125.310000 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -191.025596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.025596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.025596 (E_RNA) where: Base-Base interactions energy: -79.659 where: short stacking energy: -61.744 Base-Backbone interact. energy: -0.195 local terms energy: -111.172466 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.308 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -176.236642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.236642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.236642 (E_RNA) where: Base-Base interactions energy: -54.724 where: short stacking energy: -54.139 Base-Backbone interact. energy: -0.312 local terms energy: -121.200998 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -14.782 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: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -160.401352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.401352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.401352 (E_RNA) where: Base-Base interactions energy: -55.731 where: short stacking energy: -51.981 Base-Backbone interact. energy: -0.219 local terms energy: -104.451459 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -4.752 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -622.238151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.238151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.238151 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -183.880 Base-Backbone interact. energy: -0.675 local terms energy: -197.071175 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -559.171744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.171744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.171744 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -157.498 Base-Backbone interact. energy: -1.492 local terms energy: -182.413670 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -623.352092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.352092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.352092 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -153.876 Base-Backbone interact. energy: 0.300 local terms energy: -191.450452 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -404.611644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.611644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.611644 (E_RNA) where: Base-Base interactions energy: -238.898 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.036 local terms energy: -165.678002 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -428.537307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.537307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.537307 (E_RNA) where: Base-Base interactions energy: -268.076 where: short stacking energy: -135.179 Base-Backbone interact. energy: 0.233 local terms energy: -160.693763 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -421.465881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.465881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.465881 (E_RNA) where: Base-Base interactions energy: -268.917 where: short stacking energy: -124.093 Base-Backbone interact. energy: 0.005 local terms energy: -152.554042 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -316.306105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.306105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.306105 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -83.705 Base-Backbone interact. energy: -0.335 local terms energy: -126.681158 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -190.105254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.105254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.105254 (E_RNA) where: Base-Base interactions energy: -65.353 where: short stacking energy: -64.542 Base-Backbone interact. energy: -0.983 local terms energy: -123.769025 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: 1.829 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: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -170.515439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.515439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.515439 (E_RNA) where: Base-Base interactions energy: -56.196 where: short stacking energy: -46.460 Base-Backbone interact. energy: -1.514 local terms energy: -112.804947 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -4.972 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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -195.990787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.990787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.990787 (E_RNA) where: Base-Base interactions energy: -90.411 where: short stacking energy: -59.882 Base-Backbone interact. energy: -0.428 local terms energy: -105.151822 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -616.861337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.861337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.861337 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.752 local terms energy: -192.234940 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -615.840439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.840439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.840439 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.993 local terms energy: -184.639390 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -552.755726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755726 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -154.878 Base-Backbone interact. energy: -1.390 local terms energy: -182.073361 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -448.003310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.003310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.003310 (E_RNA) where: Base-Base interactions energy: -270.645 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.779 local terms energy: -176.579272 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -39.476 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -399.317689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.317689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.317689 (E_RNA) where: Base-Base interactions energy: -237.385 where: short stacking energy: -127.442 Base-Backbone interact. energy: -0.270 local terms energy: -161.662484 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -467.456079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.456079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.456079 (E_RNA) where: Base-Base interactions energy: -298.309 where: short stacking energy: -145.520 Base-Backbone interact. energy: 0.051 local terms energy: -169.197870 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -42.646 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -297.392820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.392820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.392820 (E_RNA) where: Base-Base interactions energy: -161.849 where: short stacking energy: -93.016 Base-Backbone interact. energy: -0.205 local terms energy: -135.338266 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -16.453 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: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -198.680273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.680273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.680273 (E_RNA) where: Base-Base interactions energy: -92.276 where: short stacking energy: -80.504 Base-Backbone interact. energy: 0.735 local terms energy: -107.138783 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -186.592800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.592800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.592800 (E_RNA) where: Base-Base interactions energy: -73.742 where: short stacking energy: -66.591 Base-Backbone interact. energy: -0.209 local terms energy: -112.641729 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -198.062369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.062369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.062369 (E_RNA) where: Base-Base interactions energy: -94.292 where: short stacking energy: -65.084 Base-Backbone interact. energy: -0.393 local terms energy: -103.376691 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -616.820427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.820427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.820427 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -188.547 Base-Backbone interact. energy: -1.732 local terms energy: -186.518789 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -620.892581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.892581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.892581 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -183.690 Base-Backbone interact. energy: 0.292 local terms energy: -183.094578 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -49.683 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: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -539.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612093 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.714 local terms energy: -164.975977 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -455.580028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.580028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.580028 (E_RNA) where: Base-Base interactions energy: -294.570 where: short stacking energy: -151.827 Base-Backbone interact. energy: 1.701 local terms energy: -162.711488 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -457.495813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.495813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.495813 (E_RNA) where: Base-Base interactions energy: -286.769 where: short stacking energy: -128.380 Base-Backbone interact. energy: -0.060 local terms energy: -170.666853 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -353.036312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.036312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.036312 (E_RNA) where: Base-Base interactions energy: -202.419 where: short stacking energy: -108.326 Base-Backbone interact. energy: 0.630 local terms energy: -151.247667 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -285.279972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.279972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.279972 (E_RNA) where: Base-Base interactions energy: -162.927 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.572 local terms energy: -121.780890 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -197.998130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.998130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.998130 (E_RNA) where: Base-Base interactions energy: -76.189 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.760 local terms energy: -121.048825 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -172.094676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.094676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.094676 (E_RNA) where: Base-Base interactions energy: -60.495 where: short stacking energy: -44.375 Base-Backbone interact. energy: 0.438 local terms energy: -112.038131 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -152.487489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.487489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.487489 (E_RNA) where: Base-Base interactions energy: -50.861 where: short stacking energy: -46.220 Base-Backbone interact. energy: 1.724 local terms energy: -103.350228 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -3.856 tors. eta vs tors. theta energy: 7.634 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: 47 Temperature: 0.900000 Total energy: -614.673306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.673306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.673306 (E_RNA) where: Base-Base interactions energy: -424.707 where: short stacking energy: -158.286 Base-Backbone interact. energy: -3.063 local terms energy: -186.903934 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -38.986 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: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -550.765086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.765086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.765086 (E_RNA) where: Base-Base interactions energy: -378.693 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.756 local terms energy: -171.316406 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -603.641300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.641300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.641300 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.015 local terms energy: -183.182191 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -52.014 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -499.644675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.644675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.644675 (E_RNA) where: Base-Base interactions energy: -316.667 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.253 local terms energy: -182.724439 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -38.828 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -473.966441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.966441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.966441 (E_RNA) where: Base-Base interactions energy: -300.828 where: short stacking energy: -146.827 Base-Backbone interact. energy: -1.782 local terms energy: -171.357292 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -38.305 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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -340.715729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.715729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.715729 (E_RNA) where: Base-Base interactions energy: -184.054 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.466 local terms energy: -156.195421 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -15.697 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -313.045521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.045521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.045521 (E_RNA) where: Base-Base interactions energy: -169.827 where: short stacking energy: -84.476 Base-Backbone interact. energy: -0.340 local terms energy: -142.878734 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -12.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -206.587185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.587185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.587185 (E_RNA) where: Base-Base interactions energy: -80.390 where: short stacking energy: -75.325 Base-Backbone interact. energy: 1.391 local terms energy: -127.588069 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -14.188 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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -188.503323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.503323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.503323 (E_RNA) where: Base-Base interactions energy: -80.968 where: short stacking energy: -63.912 Base-Backbone interact. energy: -0.179 local terms energy: -107.355628 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.805 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -167.526507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.526507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.526507 (E_RNA) where: Base-Base interactions energy: -65.536 where: short stacking energy: -56.780 Base-Backbone interact. energy: -0.477 local terms energy: -101.514079 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -616.639772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.639772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.639772 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.172 local terms energy: -189.912597 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -45.610 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -550.632735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.632735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.632735 (E_RNA) where: Base-Base interactions energy: -362.494 where: short stacking energy: -158.581 Base-Backbone interact. energy: -1.003 local terms energy: -187.135730 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -41.496 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -592.215448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.215448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.215448 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -174.736 Base-Backbone interact. energy: -1.036 local terms energy: -179.685218 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -45.659 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -502.953489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.953489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.953489 (E_RNA) where: Base-Base interactions energy: -317.322 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.093 local terms energy: -185.537682 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -451.692655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.692655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.692655 (E_RNA) where: Base-Base interactions energy: -279.347 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.645 local terms energy: -171.700855 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -354.928684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.928684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.928684 (E_RNA) where: Base-Base interactions energy: -206.572 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.567 local terms energy: -147.789166 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -332.037541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.037541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.037541 (E_RNA) where: Base-Base interactions energy: -198.695 where: short stacking energy: -89.115 Base-Backbone interact. energy: 0.414 local terms energy: -133.756376 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -186.984849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.984849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.984849 (E_RNA) where: Base-Base interactions energy: -65.492 where: short stacking energy: -46.017 Base-Backbone interact. energy: -0.469 local terms energy: -121.023626 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: 2.541 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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -186.261787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.261787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.261787 (E_RNA) where: Base-Base interactions energy: -74.656 where: short stacking energy: -65.108 Base-Backbone interact. energy: 0.624 local terms energy: -112.230260 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -170.322550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.322550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.322550 (E_RNA) where: Base-Base interactions energy: -50.013 where: short stacking energy: -49.318 Base-Backbone interact. energy: -1.629 local terms energy: -118.680813 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: 4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -622.750841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.750841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.750841 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -158.556 Base-Backbone interact. energy: -1.685 local terms energy: -194.726525 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -617.853489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.853489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.853489 (E_RNA) where: Base-Base interactions energy: -431.518 where: short stacking energy: -170.008 Base-Backbone interact. energy: 0.676 local terms energy: -187.011726 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -523.989563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.989563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.989563 (E_RNA) where: Base-Base interactions energy: -361.108 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.284 local terms energy: -162.597379 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -491.086513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.086513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.086513 (E_RNA) where: Base-Base interactions energy: -303.547 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.922 local terms energy: -186.617435 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.344 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: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -438.148031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.148031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.148031 (E_RNA) where: Base-Base interactions energy: -274.920 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.920 local terms energy: -162.308469 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -379.236964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.236964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.236964 (E_RNA) where: Base-Base interactions energy: -245.421 where: short stacking energy: -110.716 Base-Backbone interact. energy: -0.711 local terms energy: -133.105456 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -331.051785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.051785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.051785 (E_RNA) where: Base-Base interactions energy: -186.022 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.405 local terms energy: -144.624522 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.396 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: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -226.943636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.943636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.943636 (E_RNA) where: Base-Base interactions energy: -113.688 where: short stacking energy: -78.224 Base-Backbone interact. energy: 5.250 local terms energy: -118.506001 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -173.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.589597 (E_RNA) where: Base-Base interactions energy: -67.051 where: short stacking energy: -56.887 Base-Backbone interact. energy: -0.644 local terms energy: -105.894674 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -4.415 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: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -171.469256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.469256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.469256 (E_RNA) where: Base-Base interactions energy: -60.075 where: short stacking energy: -58.924 Base-Backbone interact. energy: -0.183 local terms energy: -111.211981 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -21.986 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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -621.032696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.032696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.032696 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -171.213 Base-Backbone interact. energy: -1.179 local terms energy: -192.073678 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -48.293 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -619.347843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.347843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.347843 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -169.382 Base-Backbone interact. energy: 0.333 local terms energy: -182.064380 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -501.941947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.941947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941947 (E_RNA) where: Base-Base interactions energy: -332.260 where: short stacking energy: -140.667 Base-Backbone interact. energy: -1.420 local terms energy: -168.262250 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -496.920894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.920894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.920894 (E_RNA) where: Base-Base interactions energy: -319.832 where: short stacking energy: -172.017 Base-Backbone interact. energy: -1.161 local terms energy: -175.927374 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -398.839011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.839011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.839011 (E_RNA) where: Base-Base interactions energy: -245.103 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.848 local terms energy: -152.888229 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -413.684766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.684766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.684766 (E_RNA) where: Base-Base interactions energy: -250.871 where: short stacking energy: -135.477 Base-Backbone interact. energy: -1.451 local terms energy: -161.363293 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -319.757817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.757817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.757817 (E_RNA) where: Base-Base interactions energy: -178.758 where: short stacking energy: -87.947 Base-Backbone interact. energy: -1.516 local terms energy: -139.483002 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -14.541 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -252.225776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.225776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.225776 (E_RNA) where: Base-Base interactions energy: -129.612 where: short stacking energy: -70.775 Base-Backbone interact. energy: -0.559 local terms energy: -122.055277 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -177.185925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.185925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.185925 (E_RNA) where: Base-Base interactions energy: -61.114 where: short stacking energy: -56.305 Base-Backbone interact. energy: 0.161 local terms energy: -116.233555 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -169.075544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.075544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.075544 (E_RNA) where: Base-Base interactions energy: -60.767 where: short stacking energy: -42.053 Base-Backbone interact. energy: -1.198 local terms energy: -107.110615 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: 3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -626.768860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.768860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.768860 (E_RNA) where: Base-Base interactions energy: -442.797 where: short stacking energy: -162.114 Base-Backbone interact. energy: -1.520 local terms energy: -182.451246 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -640.019845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.019845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.019845 (E_RNA) where: Base-Base interactions energy: -449.951 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.746 local terms energy: -189.323237 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -51.758 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: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -514.267104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.267104 (E_RNA) where: Base-Base interactions energy: -335.554 where: short stacking energy: -150.746 Base-Backbone interact. energy: -1.671 local terms energy: -177.042345 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -40.650 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -498.907029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.907029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.907029 (E_RNA) where: Base-Base interactions energy: -327.816 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.932 local terms energy: -170.158659 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -424.412030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.412030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.412030 (E_RNA) where: Base-Base interactions energy: -278.653 where: short stacking energy: -121.584 Base-Backbone interact. energy: 4.051 local terms energy: -149.810499 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -405.632435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.632435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.632435 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -120.924 Base-Backbone interact. energy: -0.002 local terms energy: -158.836362 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -307.717377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.717377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.717377 (E_RNA) where: Base-Base interactions energy: -181.093 where: short stacking energy: -92.998 Base-Backbone interact. energy: 0.879 local terms energy: -127.503474 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -199.881166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.881166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.881166 (E_RNA) where: Base-Base interactions energy: -80.824 where: short stacking energy: -68.676 Base-Backbone interact. energy: 2.383 local terms energy: -121.440016 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -225.807368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.807368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.807368 (E_RNA) where: Base-Base interactions energy: -104.779 where: short stacking energy: -71.720 Base-Backbone interact. energy: 0.263 local terms energy: -121.290745 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -10.790 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -166.289379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.289379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.289379 (E_RNA) where: Base-Base interactions energy: -55.735 where: short stacking energy: -51.385 Base-Backbone interact. energy: 1.274 local terms energy: -111.828543 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: 3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -641.018751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.018751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.018751 (E_RNA) where: Base-Base interactions energy: -456.214 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.218 local terms energy: -184.587260 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -609.447612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447612 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -169.886 Base-Backbone interact. energy: -1.626 local terms energy: -189.281301 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -513.424665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.424665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.424665 (E_RNA) where: Base-Base interactions energy: -327.795 where: short stacking energy: -150.487 Base-Backbone interact. energy: 0.541 local terms energy: -186.169994 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -500.359996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.359996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.359996 (E_RNA) where: Base-Base interactions energy: -325.131 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.500 local terms energy: -174.729419 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -28.129 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: 52 Temperature: 1.100000 Total energy: -407.730420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.730420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.730420 (E_RNA) where: Base-Base interactions energy: -246.451 where: short stacking energy: -134.678 Base-Backbone interact. energy: -0.952 local terms energy: -160.326584 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -417.898243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.898243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.898243 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.944 local terms energy: -151.237444 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -342.208130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.208130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.208130 (E_RNA) where: Base-Base interactions energy: -205.512 where: short stacking energy: -105.255 Base-Backbone interact. energy: -0.242 local terms energy: -136.453579 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -18.282 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -187.999962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.999962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.999962 (E_RNA) where: Base-Base interactions energy: -69.989 where: short stacking energy: -68.050 Base-Backbone interact. energy: -0.951 local terms energy: -117.060227 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -8.329 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: 52 Temperature: 1.300000 Total energy: -199.791928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.791928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.791928 (E_RNA) where: Base-Base interactions energy: -78.555 where: short stacking energy: -54.635 Base-Backbone interact. energy: -0.926 local terms energy: -120.311446 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -161.179842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.179842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.179842 (E_RNA) where: Base-Base interactions energy: -53.641 where: short stacking energy: -49.795 Base-Backbone interact. energy: 1.072 local terms energy: -108.610819 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: 3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -649.374818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.374818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.374818 (E_RNA) where: Base-Base interactions energy: -467.991 where: short stacking energy: -176.531 Base-Backbone interact. energy: -1.655 local terms energy: -179.729261 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -50.030 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -619.666687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.666687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.666687 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -165.170 Base-Backbone interact. energy: -1.854 local terms energy: -184.800430 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -511.238923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.238923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.238923 (E_RNA) where: Base-Base interactions energy: -336.465 where: short stacking energy: -150.114 Base-Backbone interact. energy: -1.630 local terms energy: -173.144041 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -45.014 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -496.668953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.668953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.668953 (E_RNA) where: Base-Base interactions energy: -330.502 where: short stacking energy: -148.806 Base-Backbone interact. energy: -1.686 local terms energy: -164.481693 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -35.964 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -446.480595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.480595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.480595 (E_RNA) where: Base-Base interactions energy: -275.278 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.202 local terms energy: -171.000126 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -42.268 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: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -474.724691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.724691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.724691 (E_RNA) where: Base-Base interactions energy: -293.644 where: short stacking energy: -144.730 Base-Backbone interact. energy: -1.013 local terms energy: -180.067597 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -314.438247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.438247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.438247 (E_RNA) where: Base-Base interactions energy: -173.571 where: short stacking energy: -88.406 Base-Backbone interact. energy: -1.469 local terms energy: -139.398104 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -15.278 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: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -213.015958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.015958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.015958 (E_RNA) where: Base-Base interactions energy: -88.826 where: short stacking energy: -74.659 Base-Backbone interact. energy: -0.653 local terms energy: -123.537035 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -176.141503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.141503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.141503 (E_RNA) where: Base-Base interactions energy: -63.737 where: short stacking energy: -58.159 Base-Backbone interact. energy: -0.852 local terms energy: -111.552690 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -0.512 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -151.887885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.887885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.887885 (E_RNA) where: Base-Base interactions energy: -49.808 where: short stacking energy: -41.218 Base-Backbone interact. energy: 0.337 local terms energy: -102.416785 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: 3.464 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: 54 Temperature: 0.900000 Total energy: -641.312526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.312526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.312526 (E_RNA) where: Base-Base interactions energy: -443.490 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.868 local terms energy: -196.954432 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -605.160707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.160707 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.779 local terms energy: -176.902123 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -43.237 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -491.580809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.580809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.580809 (E_RNA) where: Base-Base interactions energy: -316.166 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.791 local terms energy: -174.624056 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -33.884 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: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -493.803961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.803961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.803961 (E_RNA) where: Base-Base interactions energy: -315.578 where: short stacking energy: -149.282 Base-Backbone interact. energy: -0.244 local terms energy: -177.981944 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -479.096195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.096195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.096195 (E_RNA) where: Base-Base interactions energy: -318.841 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.308 local terms energy: -159.947265 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -41.898 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: 54 Temperature: 1.150000 Total energy: -438.998378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.998378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.998378 (E_RNA) where: Base-Base interactions energy: -297.320 where: short stacking energy: -132.807 Base-Backbone interact. energy: 1.311 local terms energy: -142.988931 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -308.108028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.108028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.108028 (E_RNA) where: Base-Base interactions energy: -177.738 where: short stacking energy: -90.706 Base-Backbone interact. energy: -0.980 local terms energy: -129.389378 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -190.453248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.453248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.453248 (E_RNA) where: Base-Base interactions energy: -63.901 where: short stacking energy: -52.314 Base-Backbone interact. energy: -0.445 local terms energy: -126.106678 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: 1.191 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: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -170.722302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.722302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.722302 (E_RNA) where: Base-Base interactions energy: -69.693 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.317 local terms energy: -100.712917 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: 7.364 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -173.278461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.278461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.278461 (E_RNA) where: Base-Base interactions energy: -58.559 where: short stacking energy: -41.494 Base-Backbone interact. energy: 2.542 local terms energy: -117.261568 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -631.521628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.521628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.521628 (E_RNA) where: Base-Base interactions energy: -444.603 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.631 local terms energy: -186.287264 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -46.738 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -572.822837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.822837 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.735 local terms energy: -167.140342 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -491.155500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.155500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.155500 (E_RNA) where: Base-Base interactions energy: -323.446 where: short stacking energy: -148.297 Base-Backbone interact. energy: -1.231 local terms energy: -166.478612 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -33.557 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: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -518.639546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.639546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.639546 (E_RNA) where: Base-Base interactions energy: -347.364 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.173 local terms energy: -171.102219 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -45.910 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -478.690663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.690663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.690663 (E_RNA) where: Base-Base interactions energy: -302.178 where: short stacking energy: -151.271 Base-Backbone interact. energy: 1.091 local terms energy: -177.604119 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -44.233 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -473.070453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.070453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.070453 (E_RNA) where: Base-Base interactions energy: -322.463 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.401 local terms energy: -150.206066 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -41.558 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -309.779773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.779773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.779773 (E_RNA) where: Base-Base interactions energy: -178.159 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.389 local terms energy: -131.232494 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -189.975569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.975569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.975569 (E_RNA) where: Base-Base interactions energy: -65.470 where: short stacking energy: -56.636 Base-Backbone interact. energy: -0.701 local terms energy: -123.804394 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -2.382 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: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -188.071408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.071408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.071408 (E_RNA) where: Base-Base interactions energy: -73.387 where: short stacking energy: -68.317 Base-Backbone interact. energy: -0.439 local terms energy: -114.244984 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -172.752749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.752749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.752749 (E_RNA) where: Base-Base interactions energy: -66.678 where: short stacking energy: -60.713 Base-Backbone interact. energy: 1.317 local terms energy: -107.391559 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -646.082888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.082888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.082888 (E_RNA) where: Base-Base interactions energy: -453.152 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.243 local terms energy: -192.687839 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -52.020 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -591.825934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825934 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -158.854 Base-Backbone interact. energy: -1.188 local terms energy: -184.199106 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -540.630489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.630489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630489 (E_RNA) where: Base-Base interactions energy: -356.840 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.507 local terms energy: -183.284222 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -504.913573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.913573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.913573 (E_RNA) where: Base-Base interactions energy: -343.108 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.903 local terms energy: -160.903075 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -490.178761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.178761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.178761 (E_RNA) where: Base-Base interactions energy: -317.482 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.283 local terms energy: -172.414197 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -43.344 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -457.395802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.395802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.395802 (E_RNA) where: Base-Base interactions energy: -285.345 where: short stacking energy: -124.975 Base-Backbone interact. energy: -0.071 local terms energy: -171.979527 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -332.563373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.563373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.563373 (E_RNA) where: Base-Base interactions energy: -191.892 where: short stacking energy: -90.678 Base-Backbone interact. energy: -0.886 local terms energy: -139.785143 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -14.632 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: 56 Temperature: 1.250000 Total energy: -184.510039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.510039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.510039 (E_RNA) where: Base-Base interactions energy: -87.186 where: short stacking energy: -66.787 Base-Backbone interact. energy: -0.935 local terms energy: -96.388394 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -11.657 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: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -185.151750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.151750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.151750 (E_RNA) where: Base-Base interactions energy: -75.156 where: short stacking energy: -66.342 Base-Backbone interact. energy: -0.727 local terms energy: -109.269353 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -8.659 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: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -155.468911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.468911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.468911 (E_RNA) where: Base-Base interactions energy: -43.624 where: short stacking energy: -42.994 Base-Backbone interact. energy: -2.189 local terms energy: -109.655770 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -649.864868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.864868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.864868 (E_RNA) where: Base-Base interactions energy: -457.705 where: short stacking energy: -177.179 Base-Backbone interact. energy: -0.926 local terms energy: -191.234044 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -53.677 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -596.602147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.602147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.602147 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -165.210 Base-Backbone interact. energy: 1.896 local terms energy: -186.403106 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.064 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -550.488626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.488626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.488626 (E_RNA) where: Base-Base interactions energy: -350.111 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.654 local terms energy: -199.722919 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -474.460992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.460992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.460992 (E_RNA) where: Base-Base interactions energy: -308.416 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.830 local terms energy: -165.215055 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -35.836 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -488.863603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.863603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.863603 (E_RNA) where: Base-Base interactions energy: -318.052 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.122 local terms energy: -170.689678 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -446.551808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.551808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.551808 (E_RNA) where: Base-Base interactions energy: -273.895 where: short stacking energy: -124.516 Base-Backbone interact. energy: 1.079 local terms energy: -173.736270 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -330.779199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.779199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.779199 (E_RNA) where: Base-Base interactions energy: -183.388 where: short stacking energy: -84.589 Base-Backbone interact. energy: -0.602 local terms energy: -146.789861 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -22.967 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: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -187.888233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.888233 (E_RNA) where: Base-Base interactions energy: -71.137 where: short stacking energy: -47.463 Base-Backbone interact. energy: 0.326 local terms energy: -117.077602 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -189.423195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.423195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.423195 (E_RNA) where: Base-Base interactions energy: -81.740 where: short stacking energy: -43.339 Base-Backbone interact. energy: 3.325 local terms energy: -111.008456 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: 7.011 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: 57 Temperature: 1.350000 Total energy: -163.055546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.055546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.055546 (E_RNA) where: Base-Base interactions energy: -49.743 where: short stacking energy: -42.460 Base-Backbone interact. energy: -0.743 local terms energy: -112.569908 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: 3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -645.520123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.520123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.520123 (E_RNA) where: Base-Base interactions energy: -458.231 where: short stacking energy: -174.685 Base-Backbone interact. energy: -1.877 local terms energy: -185.412561 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -47.687 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: 58 Temperature: 0.950000 Total energy: -603.136382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.136382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.136382 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.684 local terms energy: -176.356232 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -41.420 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -540.368568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.368568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.368568 (E_RNA) where: Base-Base interactions energy: -356.759 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.849 local terms energy: -182.760551 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -491.417304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.417304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.417304 (E_RNA) where: Base-Base interactions energy: -325.121 where: short stacking energy: -155.018 Base-Backbone interact. energy: 0.570 local terms energy: -166.866259 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -37.967 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -478.410297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.410297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.410297 (E_RNA) where: Base-Base interactions energy: -318.404 where: short stacking energy: -152.785 Base-Backbone interact. energy: 0.542 local terms energy: -160.548128 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -469.137669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.137669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.137669 (E_RNA) where: Base-Base interactions energy: -293.688 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.631 local terms energy: -174.818501 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -36.177 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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -342.790899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.790899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.790899 (E_RNA) where: Base-Base interactions energy: -191.855 where: short stacking energy: -98.356 Base-Backbone interact. energy: 0.257 local terms energy: -151.192974 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -241.742370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.742370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.742370 (E_RNA) where: Base-Base interactions energy: -126.831 where: short stacking energy: -79.853 Base-Backbone interact. energy: -0.392 local terms energy: -114.519549 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -9.266 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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -182.001566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.001566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.001566 (E_RNA) where: Base-Base interactions energy: -77.904 where: short stacking energy: -48.643 Base-Backbone interact. energy: -0.776 local terms energy: -103.321366 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: 2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -172.566717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.566717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.566717 (E_RNA) where: Base-Base interactions energy: -69.946 where: short stacking energy: -52.202 Base-Backbone interact. energy: -1.197 local terms energy: -101.423727 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: 4.139 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -647.612576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.612576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.612576 (E_RNA) where: Base-Base interactions energy: -455.588 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.822 local terms energy: -191.202747 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -48.694 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -566.776230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776230 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.587 local terms energy: -176.333713 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -45.391 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -576.067514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067514 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.743 local terms energy: -174.281510 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -36.743 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -486.533173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.533173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.533173 (E_RNA) where: Base-Base interactions energy: -320.882 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.325 local terms energy: -165.325858 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -469.653063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.653063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.653063 (E_RNA) where: Base-Base interactions energy: -311.134 where: short stacking energy: -158.076 Base-Backbone interact. energy: -2.047 local terms energy: -156.472196 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -450.967888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.967888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.967888 (E_RNA) where: Base-Base interactions energy: -292.816 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.906 local terms energy: -157.246008 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -323.311565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.311565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.311565 (E_RNA) where: Base-Base interactions energy: -188.972 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.903 local terms energy: -133.435902 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -16.761 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: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -294.724899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.724899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.724899 (E_RNA) where: Base-Base interactions energy: -177.748 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.512 local terms energy: -116.465225 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -182.414139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.414139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.414139 (E_RNA) where: Base-Base interactions energy: -73.593 where: short stacking energy: -58.282 Base-Backbone interact. energy: 0.179 local terms energy: -108.999953 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -187.158946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.158946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.158946 (E_RNA) where: Base-Base interactions energy: -70.321 where: short stacking energy: -52.519 Base-Backbone interact. energy: -0.735 local terms energy: -116.102593 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -6.068 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -659.507409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.507409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.507409 (E_RNA) where: Base-Base interactions energy: -454.636 where: short stacking energy: -177.905 Base-Backbone interact. energy: -1.742 local terms energy: -203.129913 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -601.250868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.250868 (E_RNA) where: Base-Base interactions energy: -399.658 where: short stacking energy: -171.854 Base-Backbone interact. energy: 0.541 local terms energy: -202.133331 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -570.349755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.349755 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -154.834 Base-Backbone interact. energy: 0.466 local terms energy: -175.083772 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -41.443 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: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -492.348064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.348064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.348064 (E_RNA) where: Base-Base interactions energy: -306.189 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.485 local terms energy: -185.673751 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -484.089390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.089390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.089390 (E_RNA) where: Base-Base interactions energy: -310.532 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.132 local terms energy: -173.425830 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -49.216 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -443.023616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.023616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.023616 (E_RNA) where: Base-Base interactions energy: -301.722 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.905 local terms energy: -140.396476 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -337.280922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.280922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.280922 (E_RNA) where: Base-Base interactions energy: -199.291 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.778 local terms energy: -137.212595 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -17.290 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -310.667481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.667481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667481 (E_RNA) where: Base-Base interactions energy: -172.196 where: short stacking energy: -96.722 Base-Backbone interact. energy: 4.084 local terms energy: -142.554888 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.336 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -255.076653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.076653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.076653 (E_RNA) where: Base-Base interactions energy: -135.984 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.272 local terms energy: -118.820634 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.881 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: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -179.336994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.336994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.336994 (E_RNA) where: Base-Base interactions energy: -59.567 where: short stacking energy: -44.050 Base-Backbone interact. energy: -0.729 local terms energy: -119.041107 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: 2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -651.882459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.882459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.882459 (E_RNA) where: Base-Base interactions energy: -452.780 where: short stacking energy: -179.536 Base-Backbone interact. energy: 1.037 local terms energy: -200.139239 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -48.294 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: 61 Temperature: 0.950000 Total energy: -587.954875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954875 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.620 local terms energy: -184.407053 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -590.419594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.419594 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -176.392 Base-Backbone interact. energy: -1.214 local terms energy: -195.916240 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -499.242276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.242276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.242276 (E_RNA) where: Base-Base interactions energy: -325.344 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.221 local terms energy: -173.677918 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -452.402651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.402651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.402651 (E_RNA) where: Base-Base interactions energy: -287.679 where: short stacking energy: -132.459 Base-Backbone interact. energy: -0.709 local terms energy: -164.014164 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -422.240585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.240585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.240585 (E_RNA) where: Base-Base interactions energy: -278.930 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.857 local terms energy: -142.453311 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -338.963886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.963886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.963886 (E_RNA) where: Base-Base interactions energy: -189.523 where: short stacking energy: -94.125 Base-Backbone interact. energy: -0.029 local terms energy: -149.412008 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -255.895838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.895838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.895838 (E_RNA) where: Base-Base interactions energy: -127.722 where: short stacking energy: -81.229 Base-Backbone interact. energy: 0.988 local terms energy: -129.161959 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -268.988724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.988724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988724 (E_RNA) where: Base-Base interactions energy: -144.636 where: short stacking energy: -83.600 Base-Backbone interact. energy: 6.029 local terms energy: -130.381775 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -162.545129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.545129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.545129 (E_RNA) where: Base-Base interactions energy: -47.593 where: short stacking energy: -29.026 Base-Backbone interact. energy: -1.324 local terms energy: -113.627547 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -17.303 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -670.069149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.069149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.069149 (E_RNA) where: Base-Base interactions energy: -466.989 where: short stacking energy: -193.534 Base-Backbone interact. energy: 1.619 local terms energy: -204.699117 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -57.403 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -586.635096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.635096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635096 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -169.173 Base-Backbone interact. energy: -1.112 local terms energy: -189.997966 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -575.174426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.174426 (E_RNA) where: Base-Base interactions energy: -381.562 where: short stacking energy: -169.196 Base-Backbone interact. energy: 0.218 local terms energy: -193.830513 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -528.195099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.195099 (E_RNA) where: Base-Base interactions energy: -336.378 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.316 local terms energy: -191.501135 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -49.276 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -453.806511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.806511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.806511 (E_RNA) where: Base-Base interactions energy: -311.516 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.961 local terms energy: -141.329625 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -441.161228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.161228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.161228 (E_RNA) where: Base-Base interactions energy: -290.135 where: short stacking energy: -128.266 Base-Backbone interact. energy: -0.087 local terms energy: -150.938981 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -328.711465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.711465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711465 (E_RNA) where: Base-Base interactions energy: -193.977 where: short stacking energy: -90.221 Base-Backbone interact. energy: -0.072 local terms energy: -134.662726 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -288.564690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.564690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.564690 (E_RNA) where: Base-Base interactions energy: -173.108 where: short stacking energy: -72.107 Base-Backbone interact. energy: -0.395 local terms energy: -115.061851 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -260.133706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.133706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.133706 (E_RNA) where: Base-Base interactions energy: -139.122 where: short stacking energy: -79.436 Base-Backbone interact. energy: -0.494 local terms energy: -120.517342 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -161.978359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.978359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.978359 (E_RNA) where: Base-Base interactions energy: -60.918 where: short stacking energy: -52.585 Base-Backbone interact. energy: -1.771 local terms energy: -99.289428 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: 8.525 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: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -658.555117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.555117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.555117 (E_RNA) where: Base-Base interactions energy: -462.846 where: short stacking energy: -188.501 Base-Backbone interact. energy: -0.228 local terms energy: -195.480689 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -601.768661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.768661 (E_RNA) where: Base-Base interactions energy: -411.355 where: short stacking energy: -168.223 Base-Backbone interact. energy: -3.191 local terms energy: -187.221973 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -570.546237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.546237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.546237 (E_RNA) where: Base-Base interactions energy: -387.139 where: short stacking energy: -164.070 Base-Backbone interact. energy: 0.239 local terms energy: -183.646500 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -520.062713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.062713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062713 (E_RNA) where: Base-Base interactions energy: -345.795 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.395 local terms energy: -173.872794 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.603 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -490.702752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.702752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.702752 (E_RNA) where: Base-Base interactions energy: -324.630 where: short stacking energy: -150.511 Base-Backbone interact. energy: -1.213 local terms energy: -164.859890 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -459.857222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.857222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.857222 (E_RNA) where: Base-Base interactions energy: -302.313 where: short stacking energy: -131.613 Base-Backbone interact. energy: -0.570 local terms energy: -156.973705 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -294.968177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.968177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.968177 (E_RNA) where: Base-Base interactions energy: -166.183 where: short stacking energy: -80.989 Base-Backbone interact. energy: -0.111 local terms energy: -128.673985 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -307.299921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.299921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.299921 (E_RNA) where: Base-Base interactions energy: -187.630 where: short stacking energy: -85.620 Base-Backbone interact. energy: -0.293 local terms energy: -119.376656 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -11.831 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -271.462209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.462209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.462209 (E_RNA) where: Base-Base interactions energy: -154.252 where: short stacking energy: -90.064 Base-Backbone interact. energy: -1.276 local terms energy: -115.934306 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -160.394660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.394660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.394660 (E_RNA) where: Base-Base interactions energy: -51.197 where: short stacking energy: -46.596 Base-Backbone interact. energy: 0.155 local terms energy: -109.352555 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: 4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -666.870567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.870567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.870567 (E_RNA) where: Base-Base interactions energy: -462.722 where: short stacking energy: -194.958 Base-Backbone interact. energy: -1.009 local terms energy: -203.139831 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -57.479 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -602.901373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.901373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901373 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.586 local terms energy: -181.438197 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -559.063791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.063791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063791 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -177.362 Base-Backbone interact. energy: 0.194 local terms energy: -191.638803 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -52.945 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: 64 Temperature: 1.050000 Total energy: -532.978130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.978130 (E_RNA) where: Base-Base interactions energy: -347.527 where: short stacking energy: -176.930 Base-Backbone interact. energy: 0.486 local terms energy: -185.937473 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.268 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -467.102891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.102891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.102891 (E_RNA) where: Base-Base interactions energy: -290.303 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.659 local terms energy: -176.140648 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -429.399655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.399655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.399655 (E_RNA) where: Base-Base interactions energy: -268.956 where: short stacking energy: -124.185 Base-Backbone interact. energy: -1.624 local terms energy: -158.819384 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -350.326627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.326627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.326627 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -114.912 Base-Backbone interact. energy: -1.034 local terms energy: -136.624417 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -27.121 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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -273.209816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.209816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.209816 (E_RNA) where: Base-Base interactions energy: -145.247 where: short stacking energy: -89.423 Base-Backbone interact. energy: -0.426 local terms energy: -127.537032 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -282.739982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.739982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.739982 (E_RNA) where: Base-Base interactions energy: -165.048 where: short stacking energy: -77.183 Base-Backbone interact. energy: -1.675 local terms energy: -116.016501 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.606 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: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -179.915284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.915284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.915284 (E_RNA) where: Base-Base interactions energy: -70.477 where: short stacking energy: -61.744 Base-Backbone interact. energy: -0.907 local terms energy: -108.531623 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -4.734 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -674.173433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.173433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.173433 (E_RNA) where: Base-Base interactions energy: -478.498 where: short stacking energy: -186.843 Base-Backbone interact. energy: 1.658 local terms energy: -197.333292 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -54.173 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -602.880526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880526 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -159.339 Base-Backbone interact. energy: -1.048 local terms energy: -190.197137 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -584.611677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.611677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611677 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -176.204 Base-Backbone interact. energy: 0.291 local terms energy: -197.440557 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -59.654 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -492.804488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.804488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.804488 (E_RNA) where: Base-Base interactions energy: -324.678 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.564 local terms energy: -167.561993 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -40.132 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -522.433263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.433263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.433263 (E_RNA) where: Base-Base interactions energy: -340.557 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.330 local terms energy: -181.546087 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -41.732 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -395.931493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.931493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.931493 (E_RNA) where: Base-Base interactions energy: -244.591 where: short stacking energy: -112.454 Base-Backbone interact. energy: 0.672 local terms energy: -152.012380 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -341.637850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.637850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.637850 (E_RNA) where: Base-Base interactions energy: -200.586 where: short stacking energy: -84.556 Base-Backbone interact. energy: -0.546 local terms energy: -140.506070 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.009 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -306.344205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.344205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.344205 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -100.824 Base-Backbone interact. energy: -0.376 local terms energy: -136.198109 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -17.298 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: 65 Temperature: 1.300000 Total energy: -233.630535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.630535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.630535 (E_RNA) where: Base-Base interactions energy: -130.448 where: short stacking energy: -68.467 Base-Backbone interact. energy: 1.180 local terms energy: -104.362739 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -177.813851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.813851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.813851 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -50.181 Base-Backbone interact. energy: -1.365 local terms energy: -117.458641 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: 0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -653.834155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.834155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.834155 (E_RNA) where: Base-Base interactions energy: -453.782 where: short stacking energy: -177.595 Base-Backbone interact. energy: -0.578 local terms energy: -199.474744 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -580.036234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.036234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036234 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -149.278 Base-Backbone interact. energy: 0.579 local terms energy: -172.062946 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -577.427638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.427638 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -185.004 Base-Backbone interact. energy: -0.689 local terms energy: -185.216702 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -57.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -515.362867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.362867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.362867 (E_RNA) where: Base-Base interactions energy: -338.179 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.282 local terms energy: -176.901941 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -46.285 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -516.581189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.581189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.581189 (E_RNA) where: Base-Base interactions energy: -345.730 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.240 local terms energy: -170.611243 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -47.061 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -415.846850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.846850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.846850 (E_RNA) where: Base-Base interactions energy: -257.820 where: short stacking energy: -116.308 Base-Backbone interact. energy: -0.824 local terms energy: -157.203237 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -342.485615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.485615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.485615 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -114.663 Base-Backbone interact. energy: -0.289 local terms energy: -157.570821 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -275.742419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.742419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.742419 (E_RNA) where: Base-Base interactions energy: -152.790 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.381 local terms energy: -122.571717 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -8.882 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: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -246.621209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.621209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.621209 (E_RNA) where: Base-Base interactions energy: -122.459 where: short stacking energy: -66.961 Base-Backbone interact. energy: 0.365 local terms energy: -124.527750 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -164.370088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.370088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.370088 (E_RNA) where: Base-Base interactions energy: -53.549 where: short stacking energy: -51.271 Base-Backbone interact. energy: -0.330 local terms energy: -110.491617 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: 6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -666.950202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.950202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.950202 (E_RNA) where: Base-Base interactions energy: -469.036 where: short stacking energy: -182.668 Base-Backbone interact. energy: 0.008 local terms energy: -197.922193 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -592.732243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.732243 (E_RNA) where: Base-Base interactions energy: -390.620 where: short stacking energy: -190.551 Base-Backbone interact. energy: -0.439 local terms energy: -201.674201 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -585.634227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.634227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.634227 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.657 local terms energy: -177.087683 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -556.170488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.170488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.170488 (E_RNA) where: Base-Base interactions energy: -372.396 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.359 local terms energy: -183.415184 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -490.710026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.710026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.710026 (E_RNA) where: Base-Base interactions energy: -324.690 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.002 local terms energy: -166.018747 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -359.062945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.062945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.062945 (E_RNA) where: Base-Base interactions energy: -212.360 where: short stacking energy: -109.665 Base-Backbone interact. energy: -0.672 local terms energy: -146.030956 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.577 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -320.357289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.357289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.357289 (E_RNA) where: Base-Base interactions energy: -185.969 where: short stacking energy: -89.460 Base-Backbone interact. energy: -0.791 local terms energy: -133.596706 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -15.685 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: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -328.943357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.943357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.943357 (E_RNA) where: Base-Base interactions energy: -176.454 where: short stacking energy: -80.291 Base-Backbone interact. energy: -1.976 local terms energy: -150.512967 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -185.463122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.463122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.463122 (E_RNA) where: Base-Base interactions energy: -61.006 where: short stacking energy: -50.550 Base-Backbone interact. energy: 1.010 local terms energy: -125.467139 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: 2.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -175.723908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.723908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.723908 (E_RNA) where: Base-Base interactions energy: -70.271 where: short stacking energy: -67.579 Base-Backbone interact. energy: 0.321 local terms energy: -105.773632 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -663.739624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.739624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.739624 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -176.647 Base-Backbone interact. energy: -1.556 local terms energy: -196.024693 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -50.854 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -596.768410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.768410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768410 (E_RNA) where: Base-Base interactions energy: -400.809 where: short stacking energy: -179.797 Base-Backbone interact. energy: -0.645 local terms energy: -195.313804 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -614.986717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.986717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.986717 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.330 local terms energy: -186.914977 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.566 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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -559.064629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.064629 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -188.132 Base-Backbone interact. energy: -0.098 local terms energy: -175.029494 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -518.018873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.018873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.018873 (E_RNA) where: Base-Base interactions energy: -342.476 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.154 local terms energy: -175.388434 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -359.928663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.928663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.928663 (E_RNA) where: Base-Base interactions energy: -211.136 where: short stacking energy: -107.019 Base-Backbone interact. energy: -0.184 local terms energy: -148.608646 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -348.638486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.638486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.638486 (E_RNA) where: Base-Base interactions energy: -204.280 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.242 local terms energy: -144.116492 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -336.263372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.263372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.263372 (E_RNA) where: Base-Base interactions energy: -192.211 where: short stacking energy: -107.861 Base-Backbone interact. energy: -1.530 local terms energy: -142.522675 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -176.142748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.142748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.142748 (E_RNA) where: Base-Base interactions energy: -73.685 where: short stacking energy: -65.844 Base-Backbone interact. energy: 0.832 local terms energy: -103.289889 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -14.425 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -177.917145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.917145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.917145 (E_RNA) where: Base-Base interactions energy: -55.301 where: short stacking energy: -49.711 Base-Backbone interact. energy: -0.115 local terms energy: -122.500855 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: 0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -666.802693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.802693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.802693 (E_RNA) where: Base-Base interactions energy: -472.119 where: short stacking energy: -195.771 Base-Backbone interact. energy: 1.094 local terms energy: -195.777928 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -56.317 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -620.257849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.257849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.257849 (E_RNA) where: Base-Base interactions energy: -444.212 where: short stacking energy: -165.530 Base-Backbone interact. energy: -1.245 local terms energy: -174.800876 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -49.999 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -604.786979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.786979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786979 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -198.107 Base-Backbone interact. energy: -0.361 local terms energy: -182.867667 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -55.602 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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -517.061513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.061513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.061513 (E_RNA) where: Base-Base interactions energy: -338.566 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.365 local terms energy: -178.131028 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -46.769 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: 69 Temperature: 1.100000 Total energy: -527.277998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.277998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.277998 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -156.925 Base-Backbone interact. energy: 2.158 local terms energy: -175.945189 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -378.472731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.472731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.472731 (E_RNA) where: Base-Base interactions energy: -234.255 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.790 local terms energy: -143.428019 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -29.679 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -322.439979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.439979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.439979 (E_RNA) where: Base-Base interactions energy: -181.264 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.855 local terms energy: -140.320972 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -367.563989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.563989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.563989 (E_RNA) where: Base-Base interactions energy: -237.274 where: short stacking energy: -105.224 Base-Backbone interact. energy: 0.687 local terms energy: -130.977090 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -194.868469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.868469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.868469 (E_RNA) where: Base-Base interactions energy: -79.151 where: short stacking energy: -56.568 Base-Backbone interact. energy: 0.897 local terms energy: -116.614164 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: 3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -199.233969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.233969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.233969 (E_RNA) where: Base-Base interactions energy: -90.511 where: short stacking energy: -61.828 Base-Backbone interact. energy: 1.461 local terms energy: -110.184385 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -667.170681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.170681 (E_RNA) where: Base-Base interactions energy: -468.399 where: short stacking energy: -173.734 Base-Backbone interact. energy: -1.819 local terms energy: -196.952382 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -592.729173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729173 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -163.138 Base-Backbone interact. energy: -2.011 local terms energy: -199.089388 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -572.559389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.559389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.559389 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -175.551 Base-Backbone interact. energy: 0.459 local terms energy: -188.941816 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -513.433731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.433731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.433731 (E_RNA) where: Base-Base interactions energy: -336.128 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.456 local terms energy: -176.849954 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -44.156 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: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -520.712083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.712083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.712083 (E_RNA) where: Base-Base interactions energy: -346.899 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.044 local terms energy: -173.769283 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -42.368 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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -434.166881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.166881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.166881 (E_RNA) where: Base-Base interactions energy: -299.295 where: short stacking energy: -122.681 Base-Backbone interact. energy: -0.246 local terms energy: -134.625992 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -418.198644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.198644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.198644 (E_RNA) where: Base-Base interactions energy: -265.436 where: short stacking energy: -125.430 Base-Backbone interact. energy: 0.366 local terms energy: -153.128590 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -296.952670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.952670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.952670 (E_RNA) where: Base-Base interactions energy: -169.994 where: short stacking energy: -91.612 Base-Backbone interact. energy: -0.650 local terms energy: -126.309254 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -17.462 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: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -182.760644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.760644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.760644 (E_RNA) where: Base-Base interactions energy: -86.631 where: short stacking energy: -65.001 Base-Backbone interact. energy: 0.316 local terms energy: -96.445317 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -155.210736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.210736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.210736 (E_RNA) where: Base-Base interactions energy: -54.588 where: short stacking energy: -51.306 Base-Backbone interact. energy: -0.599 local terms energy: -100.023483 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: 1.946 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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -680.722800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.722800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.722800 (E_RNA) where: Base-Base interactions energy: -484.683 where: short stacking energy: -192.811 Base-Backbone interact. energy: 0.936 local terms energy: -196.976077 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -622.411319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.411319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.411319 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -182.734 Base-Backbone interact. energy: -1.386 local terms energy: -193.062890 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.077 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -564.476516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.476516 (E_RNA) where: Base-Base interactions energy: -363.600 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.905 local terms energy: -199.971311 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -564.359542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359542 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -178.695 Base-Backbone interact. energy: -0.569 local terms energy: -190.923611 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.238 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -502.322008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.322008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.322008 (E_RNA) where: Base-Base interactions energy: -324.462 where: short stacking energy: -160.657 Base-Backbone interact. energy: -1.985 local terms energy: -175.874169 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -465.019730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.019730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.019730 (E_RNA) where: Base-Base interactions energy: -313.403 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.939 local terms energy: -150.677471 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -412.762189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.762189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.762189 (E_RNA) where: Base-Base interactions energy: -268.178 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.478 local terms energy: -144.106302 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -33.120 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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -284.960161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.960161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.960161 (E_RNA) where: Base-Base interactions energy: -155.597 where: short stacking energy: -82.423 Base-Backbone interact. energy: -1.078 local terms energy: -128.285390 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -186.695710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.695710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.695710 (E_RNA) where: Base-Base interactions energy: -65.652 where: short stacking energy: -61.109 Base-Backbone interact. energy: -0.842 local terms energy: -120.202029 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -163.040395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.040395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.040395 (E_RNA) where: Base-Base interactions energy: -40.848 where: short stacking energy: -36.601 Base-Backbone interact. energy: 2.522 local terms energy: -124.714696 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: 2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -660.755667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.755667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.755667 (E_RNA) where: Base-Base interactions energy: -465.696 where: short stacking energy: -197.285 Base-Backbone interact. energy: 0.263 local terms energy: -195.322438 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -619.539935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.539935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.539935 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -181.306 Base-Backbone interact. energy: 0.131 local terms energy: -196.910963 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.977 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -565.569028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569028 (E_RNA) where: Base-Base interactions energy: -369.306 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.286 local terms energy: -195.976713 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -549.876539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.876539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876539 (E_RNA) where: Base-Base interactions energy: -366.050 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.626 local terms energy: -183.199815 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -507.597960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.597960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.597960 (E_RNA) where: Base-Base interactions energy: -340.536 where: short stacking energy: -148.981 Base-Backbone interact. energy: 0.576 local terms energy: -167.637792 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -488.868449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.868449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.868449 (E_RNA) where: Base-Base interactions energy: -317.179 where: short stacking energy: -141.492 Base-Backbone interact. energy: 2.257 local terms energy: -173.946557 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -41.754 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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -396.732441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.732441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.732441 (E_RNA) where: Base-Base interactions energy: -250.194 where: short stacking energy: -113.046 Base-Backbone interact. energy: -0.572 local terms energy: -145.966922 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -309.330661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.330661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.330661 (E_RNA) where: Base-Base interactions energy: -184.481 where: short stacking energy: -92.746 Base-Backbone interact. energy: 0.722 local terms energy: -125.571484 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -170.077442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.077442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.077442 (E_RNA) where: Base-Base interactions energy: -79.375 where: short stacking energy: -64.179 Base-Backbone interact. energy: -0.770 local terms energy: -89.932814 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -205.362814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.362814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.362814 (E_RNA) where: Base-Base interactions energy: -91.716 where: short stacking energy: -53.842 Base-Backbone interact. energy: -0.376 local terms energy: -113.270983 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: 1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -652.026985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.026985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.026985 (E_RNA) where: Base-Base interactions energy: -470.046 where: short stacking energy: -192.816 Base-Backbone interact. energy: 0.096 local terms energy: -182.076684 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -51.156 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -627.500301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.500301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.500301 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.618 local terms energy: -198.968267 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -48.467 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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -562.173744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.173744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173744 (E_RNA) where: Base-Base interactions energy: -366.174 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.480 local terms energy: -195.519794 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -52.442 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -532.767299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.767299 (E_RNA) where: Base-Base interactions energy: -362.098 where: short stacking energy: -153.221 Base-Backbone interact. energy: 3.161 local terms energy: -173.829925 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -536.157526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.157526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.157526 (E_RNA) where: Base-Base interactions energy: -361.947 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.466 local terms energy: -173.743814 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -466.320417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.320417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.320417 (E_RNA) where: Base-Base interactions energy: -311.091 where: short stacking energy: -137.553 Base-Backbone interact. energy: 1.454 local terms energy: -156.683598 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -408.196077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.196077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.196077 (E_RNA) where: Base-Base interactions energy: -259.239 where: short stacking energy: -127.493 Base-Backbone interact. energy: 0.645 local terms energy: -149.601315 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -27.663 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: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -283.180542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.180542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.180542 (E_RNA) where: Base-Base interactions energy: -156.629 where: short stacking energy: -80.900 Base-Backbone interact. energy: -0.319 local terms energy: -126.232453 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -166.559665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.559665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.559665 (E_RNA) where: Base-Base interactions energy: -52.091 where: short stacking energy: -46.003 Base-Backbone interact. energy: -0.550 local terms energy: -113.918221 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -211.265312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.265312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.265312 (E_RNA) where: Base-Base interactions energy: -111.093 where: short stacking energy: -66.649 Base-Backbone interact. energy: 0.446 local terms energy: -100.617762 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -628.571030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.571030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.571030 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -173.161 Base-Backbone interact. energy: 0.096 local terms energy: -198.710766 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -48.762 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: 74 Temperature: 0.950000 Total energy: -653.797134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.797134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.797134 (E_RNA) where: Base-Base interactions energy: -453.091 where: short stacking energy: -179.357 Base-Backbone interact. energy: 0.977 local terms energy: -201.683537 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -568.729572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.729572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729572 (E_RNA) where: Base-Base interactions energy: -377.514 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.404 local terms energy: -190.812007 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -55.915 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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -572.237995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.237995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237995 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -160.835 Base-Backbone interact. energy: 1.125 local terms energy: -176.368026 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -559.235034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.235034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.235034 (E_RNA) where: Base-Base interactions energy: -366.146 where: short stacking energy: -168.952 Base-Backbone interact. energy: -1.296 local terms energy: -191.793016 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -488.822249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.822249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.822249 (E_RNA) where: Base-Base interactions energy: -320.387 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.608 local terms energy: -167.826968 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -48.263 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -378.577587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.577587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.577587 (E_RNA) where: Base-Base interactions energy: -228.465 where: short stacking energy: -114.216 Base-Backbone interact. energy: -0.437 local terms energy: -149.676052 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -265.234477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.234477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.234477 (E_RNA) where: Base-Base interactions energy: -137.421 where: short stacking energy: -76.965 Base-Backbone interact. energy: -0.970 local terms energy: -126.844038 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -13.391 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -244.636329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.636329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.636329 (E_RNA) where: Base-Base interactions energy: -119.093 where: short stacking energy: -58.855 Base-Backbone interact. energy: -0.896 local terms energy: -124.647544 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -1.955 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: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -174.531614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.531614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.531614 (E_RNA) where: Base-Base interactions energy: -64.584 where: short stacking energy: -59.300 Base-Backbone interact. energy: -0.565 local terms energy: -109.382226 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -622.202801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.202801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.202801 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.974 local terms energy: -182.981762 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -46.746 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: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -655.821895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.821895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.821895 (E_RNA) where: Base-Base interactions energy: -455.345 where: short stacking energy: -187.347 Base-Backbone interact. energy: -2.040 local terms energy: -198.436484 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -58.489 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: 75 Temperature: 1.000000 Total energy: -574.180445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.180445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180445 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -178.255 Base-Backbone interact. energy: -1.457 local terms energy: -197.109458 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -53.879 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: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -550.928689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.928689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.928689 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.329 local terms energy: -190.015813 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -50.105 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -566.990555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.990555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990555 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -180.932 Base-Backbone interact. energy: -0.379 local terms energy: -180.420450 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -497.308919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.308919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.308919 (E_RNA) where: Base-Base interactions energy: -325.354 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.245 local terms energy: -171.709160 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -48.172 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -354.118018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.118018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.118018 (E_RNA) where: Base-Base interactions energy: -201.882 where: short stacking energy: -110.586 Base-Backbone interact. energy: -0.522 local terms energy: -151.713449 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -268.574118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.574118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.574118 (E_RNA) where: Base-Base interactions energy: -134.282 where: short stacking energy: -77.502 Base-Backbone interact. energy: -0.322 local terms energy: -133.970425 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -280.365470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.365470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.365470 (E_RNA) where: Base-Base interactions energy: -155.320 where: short stacking energy: -76.453 Base-Backbone interact. energy: 5.815 local terms energy: -130.860939 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -10.915 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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -172.778108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.778108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.778108 (E_RNA) where: Base-Base interactions energy: -59.424 where: short stacking energy: -43.450 Base-Backbone interact. energy: -0.126 local terms energy: -113.228033 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -13.920 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: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -669.919435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.919435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.919435 (E_RNA) where: Base-Base interactions energy: -455.883 where: short stacking energy: -184.131 Base-Backbone interact. energy: -1.049 local terms energy: -212.987454 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -624.197193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.197193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.197193 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -168.325 Base-Backbone interact. energy: -3.044 local terms energy: -176.642769 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.310 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -566.004690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.004690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.004690 (E_RNA) where: Base-Base interactions energy: -374.160 where: short stacking energy: -184.160 Base-Backbone interact. energy: 0.829 local terms energy: -192.673676 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -554.850875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.850875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.850875 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -182.111 Base-Backbone interact. energy: -3.650 local terms energy: -164.625904 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -580.267300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.267300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267300 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -172.364 Base-Backbone interact. energy: -1.077 local terms energy: -171.553066 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -43.772 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: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -462.395350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.395350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.395350 (E_RNA) where: Base-Base interactions energy: -300.891 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.099 local terms energy: -161.405538 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -340.589918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.589918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.589918 (E_RNA) where: Base-Base interactions energy: -200.441 where: short stacking energy: -108.654 Base-Backbone interact. energy: -0.721 local terms energy: -139.427722 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.582 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: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -258.487197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.487197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.487197 (E_RNA) where: Base-Base interactions energy: -135.021 where: short stacking energy: -76.329 Base-Backbone interact. energy: -0.114 local terms energy: -123.352551 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -8.481 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: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -279.638606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.638606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.638606 (E_RNA) where: Base-Base interactions energy: -149.674 where: short stacking energy: -90.388 Base-Backbone interact. energy: -0.747 local terms energy: -129.217275 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -174.197637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.197637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.197637 (E_RNA) where: Base-Base interactions energy: -71.570 where: short stacking energy: -58.570 Base-Backbone interact. energy: 0.449 local terms energy: -103.076372 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: 3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -660.460757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.460757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.460757 (E_RNA) where: Base-Base interactions energy: -468.923 where: short stacking energy: -191.679 Base-Backbone interact. energy: 1.647 local terms energy: -193.185190 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -620.265617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.265617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.265617 (E_RNA) where: Base-Base interactions energy: -438.047 where: short stacking energy: -177.704 Base-Backbone interact. energy: -0.043 local terms energy: -182.175159 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.815 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -572.482164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482164 (E_RNA) where: Base-Base interactions energy: -390.306 where: short stacking energy: -182.302 Base-Backbone interact. energy: -0.284 local terms energy: -181.891610 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -59.036 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: 77 Temperature: 1.050000 Total energy: -606.439067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.439067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.439067 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.291 local terms energy: -188.471778 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.110 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: 77 Temperature: 1.100000 Total energy: -541.154554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154554 (E_RNA) where: Base-Base interactions energy: -369.490 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.466 local terms energy: -171.198445 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -43.305 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -486.902563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.902563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.902563 (E_RNA) where: Base-Base interactions energy: -311.315 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.523 local terms energy: -175.064827 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -46.915 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: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -326.011380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.011380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.011380 (E_RNA) where: Base-Base interactions energy: -194.208 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.426 local terms energy: -131.378209 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -20.958 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -289.334240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.334240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.334240 (E_RNA) where: Base-Base interactions energy: -163.695 where: short stacking energy: -87.457 Base-Backbone interact. energy: -0.250 local terms energy: -125.389859 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -18.861 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: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -274.579354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.579354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.579354 (E_RNA) where: Base-Base interactions energy: -149.297 where: short stacking energy: -69.854 Base-Backbone interact. energy: 0.701 local terms energy: -125.983012 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -164.923223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.923223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.923223 (E_RNA) where: Base-Base interactions energy: -59.991 where: short stacking energy: -42.938 Base-Backbone interact. energy: 4.042 local terms energy: -108.973743 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -661.560851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.560851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.560851 (E_RNA) where: Base-Base interactions energy: -455.827 where: short stacking energy: -175.869 Base-Backbone interact. energy: -0.183 local terms energy: -205.550151 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -608.130293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.130293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.130293 (E_RNA) where: Base-Base interactions energy: -409.295 where: short stacking energy: -164.797 Base-Backbone interact. energy: 0.303 local terms energy: -199.138194 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -633.152742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.152742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.152742 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -183.235 Base-Backbone interact. energy: -0.298 local terms energy: -198.125906 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -566.858023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.858023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.858023 (E_RNA) where: Base-Base interactions energy: -366.363 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.212 local terms energy: -200.283652 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -49.787 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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -555.011876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.011876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.011876 (E_RNA) where: Base-Base interactions energy: -382.872 where: short stacking energy: -158.505 Base-Backbone interact. energy: -1.204 local terms energy: -170.935165 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -467.473890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.473890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.473890 (E_RNA) where: Base-Base interactions energy: -313.933 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.933 local terms energy: -152.607895 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -334.615914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.615914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.615914 (E_RNA) where: Base-Base interactions energy: -193.699 where: short stacking energy: -100.591 Base-Backbone interact. energy: 1.029 local terms energy: -141.946206 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -24.042 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -290.769613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.769613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.769613 (E_RNA) where: Base-Base interactions energy: -177.354 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.172 local terms energy: -113.243338 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -8.751 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: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -262.324670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.324670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.324670 (E_RNA) where: Base-Base interactions energy: -134.537 where: short stacking energy: -82.199 Base-Backbone interact. energy: -0.369 local terms energy: -127.419094 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -188.435141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.435141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.435141 (E_RNA) where: Base-Base interactions energy: -81.685 where: short stacking energy: -73.222 Base-Backbone interact. energy: 0.177 local terms energy: -106.926738 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -672.811209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.811209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.811209 (E_RNA) where: Base-Base interactions energy: -466.619 where: short stacking energy: -185.023 Base-Backbone interact. energy: -1.995 local terms energy: -204.197653 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -637.525294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.525294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.525294 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -179.294 Base-Backbone interact. energy: 0.809 local terms energy: -210.763350 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -603.236550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.236550 (E_RNA) where: Base-Base interactions energy: -417.221 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.999 local terms energy: -185.016919 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -549.043858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.043858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.043858 (E_RNA) where: Base-Base interactions energy: -357.672 where: short stacking energy: -169.030 Base-Backbone interact. energy: 0.127 local terms energy: -191.498387 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -520.068315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.068315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.068315 (E_RNA) where: Base-Base interactions energy: -351.294 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.506 local terms energy: -168.268852 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -491.141405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.141405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.141405 (E_RNA) where: Base-Base interactions energy: -317.005 where: short stacking energy: -154.710 Base-Backbone interact. energy: -1.016 local terms energy: -173.120609 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -46.514 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -357.527435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.527435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.527435 (E_RNA) where: Base-Base interactions energy: -207.910 where: short stacking energy: -84.702 Base-Backbone interact. energy: -1.360 local terms energy: -148.257430 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -278.641035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.641035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.641035 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -79.943 Base-Backbone interact. energy: 0.495 local terms energy: -127.420933 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -273.260823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.260823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.260823 (E_RNA) where: Base-Base interactions energy: -153.644 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.553 local terms energy: -119.064678 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -223.808903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.808903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.808903 (E_RNA) where: Base-Base interactions energy: -90.798 where: short stacking energy: -65.405 Base-Backbone interact. energy: 0.519 local terms energy: -133.529280 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -673.124196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.124196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.124196 (E_RNA) where: Base-Base interactions energy: -472.404 where: short stacking energy: -184.135 Base-Backbone interact. energy: -0.880 local terms energy: -199.839944 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -56.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -630.050505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.050505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.050505 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -182.013 Base-Backbone interact. energy: 0.198 local terms energy: -200.708855 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -54.201 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: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -610.428111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.428111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.428111 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -173.949 Base-Backbone interact. energy: -0.823 local terms energy: -178.546745 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -51.727 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: 80 Temperature: 1.050000 Total energy: -497.472414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.472414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.472414 (E_RNA) where: Base-Base interactions energy: -328.791 where: short stacking energy: -149.596 Base-Backbone interact. energy: 0.585 local terms energy: -169.266150 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -42.222 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -554.109558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.109558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109558 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -158.413 Base-Backbone interact. energy: -1.347 local terms energy: -156.166254 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -476.761575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.761575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.761575 (E_RNA) where: Base-Base interactions energy: -314.184 where: short stacking energy: -149.023 Base-Backbone interact. energy: 0.018 local terms energy: -162.595191 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -39.082 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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -374.893340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.893340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.893340 (E_RNA) where: Base-Base interactions energy: -222.731 where: short stacking energy: -104.022 Base-Backbone interact. energy: 0.495 local terms energy: -152.657112 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -20.847 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: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -292.533366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.533366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.533366 (E_RNA) where: Base-Base interactions energy: -155.609 where: short stacking energy: -79.427 Base-Backbone interact. energy: -0.443 local terms energy: -136.480853 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -239.749071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.749071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.749071 (E_RNA) where: Base-Base interactions energy: -126.537 where: short stacking energy: -66.720 Base-Backbone interact. energy: -0.816 local terms energy: -112.396821 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -184.028029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.028029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.028029 (E_RNA) where: Base-Base interactions energy: -70.360 where: short stacking energy: -45.448 Base-Backbone interact. energy: -0.497 local terms energy: -113.171354 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -652.048696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.048696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.048696 (E_RNA) where: Base-Base interactions energy: -456.390 where: short stacking energy: -185.591 Base-Backbone interact. energy: 0.312 local terms energy: -195.970341 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -57.172 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: 81 Temperature: 0.950000 Total energy: -639.229408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.229408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.229408 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -178.655 Base-Backbone interact. energy: -0.567 local terms energy: -204.735785 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -620.235995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.235995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.235995 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -162.161 Base-Backbone interact. energy: 0.693 local terms energy: -192.780998 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -533.199143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.199143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.199143 (E_RNA) where: Base-Base interactions energy: -354.800 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.759 local terms energy: -177.639826 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -49.493 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -507.682748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.682748 (E_RNA) where: Base-Base interactions energy: -327.670 where: short stacking energy: -153.454 Base-Backbone interact. energy: 0.198 local terms energy: -180.210576 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -46.239 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -499.007441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.007441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.007441 (E_RNA) where: Base-Base interactions energy: -310.080 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.793 local terms energy: -188.134912 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -384.283540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.283540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.283540 (E_RNA) where: Base-Base interactions energy: -244.931 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.283 local terms energy: -139.069348 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -280.226595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.226595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.226595 (E_RNA) where: Base-Base interactions energy: -140.339 where: short stacking energy: -73.859 Base-Backbone interact. energy: -2.523 local terms energy: -137.365123 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -250.654556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.654556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.654556 (E_RNA) where: Base-Base interactions energy: -125.062 where: short stacking energy: -70.004 Base-Backbone interact. energy: -0.932 local terms energy: -124.660765 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -4.211 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -176.720425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.720425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.720425 (E_RNA) where: Base-Base interactions energy: -77.810 where: short stacking energy: -41.376 Base-Backbone interact. energy: -0.901 local terms energy: -98.009358 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -13.452 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: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -654.677955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.677955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.677955 (E_RNA) where: Base-Base interactions energy: -466.655 where: short stacking energy: -181.336 Base-Backbone interact. energy: -0.579 local terms energy: -187.443812 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -634.710126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.710126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.710126 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -181.280 Base-Backbone interact. energy: -0.032 local terms energy: -199.082546 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -55.287 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -598.192738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192738 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.184 local terms energy: -190.857283 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -542.715657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.715657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715657 (E_RNA) where: Base-Base interactions energy: -358.153 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.179 local terms energy: -184.383326 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -500.452602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.452602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.452602 (E_RNA) where: Base-Base interactions energy: -326.255 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.234 local terms energy: -173.963248 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.505 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -483.783735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.783735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.783735 (E_RNA) where: Base-Base interactions energy: -328.943 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.738 local terms energy: -154.103212 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -379.814950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.814950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.814950 (E_RNA) where: Base-Base interactions energy: -233.411 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.415 local terms energy: -145.988695 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -278.160098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.160098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.160098 (E_RNA) where: Base-Base interactions energy: -154.987 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.381 local terms energy: -122.792268 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.552 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -253.598343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.598343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.598343 (E_RNA) where: Base-Base interactions energy: -125.227 where: short stacking energy: -76.827 Base-Backbone interact. energy: 0.641 local terms energy: -129.011869 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -12.332 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: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -171.256578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.256578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.256578 (E_RNA) where: Base-Base interactions energy: -80.992 where: short stacking energy: -50.039 Base-Backbone interact. energy: -0.910 local terms energy: -89.354386 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: 8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -657.898618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.898618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.898618 (E_RNA) where: Base-Base interactions energy: -470.154 where: short stacking energy: -192.077 Base-Backbone interact. energy: -1.693 local terms energy: -186.050839 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -53.368 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -630.743558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.743558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.743558 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -185.339 Base-Backbone interact. energy: -0.753 local terms energy: -201.616911 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.906999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.906999 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -170.527 Base-Backbone interact. energy: -2.435 local terms energy: -168.268137 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -44.100 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: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -541.196998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196998 (E_RNA) where: Base-Base interactions energy: -359.885 where: short stacking energy: -164.836 Base-Backbone interact. energy: 1.101 local terms energy: -182.413085 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -56.255 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -524.268040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.268040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.268040 (E_RNA) where: Base-Base interactions energy: -348.696 where: short stacking energy: -159.648 Base-Backbone interact. energy: 0.470 local terms energy: -176.042883 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -496.037808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.037808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.037808 (E_RNA) where: Base-Base interactions energy: -335.503 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.593 local terms energy: -159.941769 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -374.631466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.631466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.631466 (E_RNA) where: Base-Base interactions energy: -246.847 where: short stacking energy: -118.259 Base-Backbone interact. energy: -1.109 local terms energy: -126.675229 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -26.046 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -284.091100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.091100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.091100 (E_RNA) where: Base-Base interactions energy: -150.397 where: short stacking energy: -76.300 Base-Backbone interact. energy: -0.830 local terms energy: -132.864174 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.206 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -269.040243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.040243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.040243 (E_RNA) where: Base-Base interactions energy: -138.999 where: short stacking energy: -81.722 Base-Backbone interact. energy: -0.876 local terms energy: -129.165193 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -163.234007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.234007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.234007 (E_RNA) where: Base-Base interactions energy: -56.447 where: short stacking energy: -45.754 Base-Backbone interact. energy: -0.694 local terms energy: -106.093590 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: 5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -675.007548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.007548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.007548 (E_RNA) where: Base-Base interactions energy: -476.700 where: short stacking energy: -181.095 Base-Backbone interact. energy: -0.799 local terms energy: -197.508124 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -52.099 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -624.528931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.528931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.528931 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -184.418 Base-Backbone interact. energy: -0.773 local terms energy: -185.558675 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -578.500400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.500400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500400 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.482 local terms energy: -176.441009 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -561.881324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.881324 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.364 local terms energy: -190.086768 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -544.865305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.865305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.865305 (E_RNA) where: Base-Base interactions energy: -356.937 where: short stacking energy: -171.973 Base-Backbone interact. energy: -1.041 local terms energy: -186.886850 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -51.146 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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -507.717711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.717711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.717711 (E_RNA) where: Base-Base interactions energy: -336.188 where: short stacking energy: -152.684 Base-Backbone interact. energy: -1.837 local terms energy: -169.692989 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -46.220 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -312.472461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.472461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.472461 (E_RNA) where: Base-Base interactions energy: -165.081 where: short stacking energy: -97.211 Base-Backbone interact. energy: -1.008 local terms energy: -146.384143 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -338.673601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.673601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.673601 (E_RNA) where: Base-Base interactions energy: -214.227 where: short stacking energy: -118.351 Base-Backbone interact. energy: -0.419 local terms energy: -124.026863 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -18.722 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: 84 Temperature: 1.300000 Total energy: -250.562907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.562907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.562907 (E_RNA) where: Base-Base interactions energy: -128.289 where: short stacking energy: -61.584 Base-Backbone interact. energy: -0.568 local terms energy: -121.705385 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -163.618197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.618197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.618197 (E_RNA) where: Base-Base interactions energy: -50.379 where: short stacking energy: -45.474 Base-Backbone interact. energy: 0.257 local terms energy: -113.495947 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -660.321471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.321471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.321471 (E_RNA) where: Base-Base interactions energy: -460.281 where: short stacking energy: -194.372 Base-Backbone interact. energy: -0.793 local terms energy: -199.248076 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -614.735216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.735216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.735216 (E_RNA) where: Base-Base interactions energy: -411.154 where: short stacking energy: -185.991 Base-Backbone interact. energy: -0.126 local terms energy: -203.455332 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -585.474070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.474070 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -169.179 Base-Backbone interact. energy: 1.672 local terms energy: -182.433134 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -48.459 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: 85 Temperature: 1.050000 Total energy: -567.610019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.610019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610019 (E_RNA) where: Base-Base interactions energy: -375.329 where: short stacking energy: -183.557 Base-Backbone interact. energy: 0.682 local terms energy: -192.963251 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -43.965 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -510.762768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.762768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762768 (E_RNA) where: Base-Base interactions energy: -336.917 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.008 local terms energy: -173.837226 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.267 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: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -447.205199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.205199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.205199 (E_RNA) where: Base-Base interactions energy: -294.757 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.829 local terms energy: -151.619993 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -294.577165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.577165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.577165 (E_RNA) where: Base-Base interactions energy: -160.446 where: short stacking energy: -89.612 Base-Backbone interact. energy: 0.055 local terms energy: -134.185579 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -11.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -354.183298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.183298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.183298 (E_RNA) where: Base-Base interactions energy: -203.884 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.863 local terms energy: -149.435824 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -25.568 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -260.716221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.716221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.716221 (E_RNA) where: Base-Base interactions energy: -136.115 where: short stacking energy: -84.064 Base-Backbone interact. energy: -1.360 local terms energy: -123.240714 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -11.024 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: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -178.232347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.232347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.232347 (E_RNA) where: Base-Base interactions energy: -69.689 where: short stacking energy: -62.080 Base-Backbone interact. energy: 3.333 local terms energy: -111.876659 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -670.666519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.666519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.666519 (E_RNA) where: Base-Base interactions energy: -471.136 where: short stacking energy: -193.523 Base-Backbone interact. energy: 2.320 local terms energy: -201.849888 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -55.006 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -622.768003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.768003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.768003 (E_RNA) where: Base-Base interactions energy: -432.490 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.522 local terms energy: -189.755882 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -47.983 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -588.045597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.045597 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -179.426 Base-Backbone interact. energy: -0.605 local terms energy: -193.686542 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -60.323 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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -560.637881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.637881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.637881 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -156.694 Base-Backbone interact. energy: -1.759 local terms energy: -161.132274 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -526.449364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.449364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.449364 (E_RNA) where: Base-Base interactions energy: -351.777 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.186 local terms energy: -174.486221 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -43.738 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -442.008037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.008037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.008037 (E_RNA) where: Base-Base interactions energy: -288.359 where: short stacking energy: -128.352 Base-Backbone interact. energy: -1.283 local terms energy: -152.365885 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -366.178124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.178124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.178124 (E_RNA) where: Base-Base interactions energy: -229.360 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.374 local terms energy: -136.444155 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -23.239 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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -286.914580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.914580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.914580 (E_RNA) where: Base-Base interactions energy: -176.516 where: short stacking energy: -72.965 Base-Backbone interact. energy: 0.552 local terms energy: -110.950910 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -242.768846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.768846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.768846 (E_RNA) where: Base-Base interactions energy: -125.104 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.356 local terms energy: -117.309040 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -158.973676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.973676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.973676 (E_RNA) where: Base-Base interactions energy: -56.774 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.743 local terms energy: -101.457355 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: 5.935 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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -662.758368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.758368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.758368 (E_RNA) where: Base-Base interactions energy: -464.166 where: short stacking energy: -188.770 Base-Backbone interact. energy: 0.247 local terms energy: -198.839587 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -52.369 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -580.394150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394150 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -175.967 Base-Backbone interact. energy: -0.545 local terms energy: -200.716910 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -60.186 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -634.826403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.826403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.826403 (E_RNA) where: Base-Base interactions energy: -436.012 where: short stacking energy: -182.012 Base-Backbone interact. energy: -0.714 local terms energy: -198.100254 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -59.095 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -565.865692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.865692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865692 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -152.776 Base-Backbone interact. energy: -1.085 local terms energy: -171.386321 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -39.780 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: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -503.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.425077 (E_RNA) where: Base-Base interactions energy: -333.265 where: short stacking energy: -132.986 Base-Backbone interact. energy: -1.206 local terms energy: -168.953534 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -42.003 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: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -375.288820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.288820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.288820 (E_RNA) where: Base-Base interactions energy: -229.024 where: short stacking energy: -100.825 Base-Backbone interact. energy: -0.670 local terms energy: -145.595752 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -24.525 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -338.526045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.526045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.526045 (E_RNA) where: Base-Base interactions energy: -198.058 where: short stacking energy: -100.521 Base-Backbone interact. energy: -0.566 local terms energy: -139.902779 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -279.229408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.229408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.229408 (E_RNA) where: Base-Base interactions energy: -151.490 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.999 local terms energy: -126.740602 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -216.100609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.100609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.100609 (E_RNA) where: Base-Base interactions energy: -109.231 where: short stacking energy: -62.460 Base-Backbone interact. energy: -0.406 local terms energy: -106.462899 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -164.804757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.804757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.804757 (E_RNA) where: Base-Base interactions energy: -57.470 where: short stacking energy: -48.221 Base-Backbone interact. energy: -0.943 local terms energy: -106.391185 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: 2.730 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -659.139265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.139265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.139265 (E_RNA) where: Base-Base interactions energy: -465.152 where: short stacking energy: -186.614 Base-Backbone interact. energy: -2.153 local terms energy: -191.833938 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -605.378280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.378280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.378280 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -187.840 Base-Backbone interact. energy: -0.317 local terms energy: -204.221636 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -56.525 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -635.491753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.491753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.491753 (E_RNA) where: Base-Base interactions energy: -438.834 where: short stacking energy: -178.025 Base-Backbone interact. energy: 2.138 local terms energy: -198.794897 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -48.746 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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -579.436681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.436681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.436681 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.036 local terms energy: -185.366277 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -503.372511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.372511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.372511 (E_RNA) where: Base-Base interactions energy: -331.648 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.321 local terms energy: -171.403136 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -357.492439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.492439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.492439 (E_RNA) where: Base-Base interactions energy: -220.782 where: short stacking energy: -106.136 Base-Backbone interact. energy: -0.163 local terms energy: -136.548129 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.287 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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -295.566550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.566550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.566550 (E_RNA) where: Base-Base interactions energy: -164.339 where: short stacking energy: -86.184 Base-Backbone interact. energy: 0.242 local terms energy: -131.469928 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -341.668770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.668770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.668770 (E_RNA) where: Base-Base interactions energy: -218.563 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.602 local terms energy: -122.503541 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -167.304874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.304874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.304874 (E_RNA) where: Base-Base interactions energy: -44.839 where: short stacking energy: -43.302 Base-Backbone interact. energy: -0.483 local terms energy: -121.982938 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: 2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -156.310092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.310092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.310092 (E_RNA) where: Base-Base interactions energy: -45.025 where: short stacking energy: -33.300 Base-Backbone interact. energy: -0.346 local terms energy: -110.939593 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -13.629 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: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -665.809985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.809985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.809985 (E_RNA) where: Base-Base interactions energy: -473.802 where: short stacking energy: -173.497 Base-Backbone interact. energy: -1.463 local terms energy: -190.545005 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -50.934 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -643.898473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.898473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.898473 (E_RNA) where: Base-Base interactions energy: -449.616 where: short stacking energy: -184.600 Base-Backbone interact. energy: -0.798 local terms energy: -193.484506 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -584.467518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.467518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467518 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -180.032 Base-Backbone interact. energy: -0.014 local terms energy: -200.393227 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -572.496050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.496050 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.876 local terms energy: -173.690212 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -512.745967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.745967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.745967 (E_RNA) where: Base-Base interactions energy: -348.180 where: short stacking energy: -157.302 Base-Backbone interact. energy: 1.271 local terms energy: -165.836639 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -46.196 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -345.590223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.590223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.590223 (E_RNA) where: Base-Base interactions energy: -205.342 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.432 local terms energy: -139.815760 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -349.176547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.176547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.176547 (E_RNA) where: Base-Base interactions energy: -219.947 where: short stacking energy: -109.105 Base-Backbone interact. energy: -0.201 local terms energy: -129.028124 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.293 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -344.960556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.960556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.960556 (E_RNA) where: Base-Base interactions energy: -223.779 where: short stacking energy: -105.850 Base-Backbone interact. energy: 0.025 local terms energy: -121.206726 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -171.350994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.350994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.350994 (E_RNA) where: Base-Base interactions energy: -68.728 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.655 local terms energy: -101.968031 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: 8.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -176.764247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.764247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.764247 (E_RNA) where: Base-Base interactions energy: -60.910 where: short stacking energy: -49.683 Base-Backbone interact. energy: -0.241 local terms energy: -115.613153 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: 6.924 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -674.593351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.593351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.593351 (E_RNA) where: Base-Base interactions energy: -473.102 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.736 local terms energy: -200.755159 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -650.969432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.969432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.969432 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -179.452 Base-Backbone interact. energy: -2.047 local terms energy: -201.820914 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -583.850267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850267 (E_RNA) where: Base-Base interactions energy: -404.444 where: short stacking energy: -156.388 Base-Backbone interact. energy: 0.640 local terms energy: -180.046115 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -38.939 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -556.701374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.701374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.701374 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -177.308 Base-Backbone interact. energy: -0.448 local terms energy: -179.202382 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -489.842350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.842350 (E_RNA) where: Base-Base interactions energy: -316.069 where: short stacking energy: -145.638 Base-Backbone interact. energy: -1.768 local terms energy: -172.005682 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -345.376574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.376574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.376574 (E_RNA) where: Base-Base interactions energy: -202.807 where: short stacking energy: -102.846 Base-Backbone interact. energy: 0.124 local terms energy: -142.693952 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -29.556 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -398.173500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.173500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.173500 (E_RNA) where: Base-Base interactions energy: -251.280 where: short stacking energy: -109.941 Base-Backbone interact. energy: -0.418 local terms energy: -146.475463 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -23.377 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -317.809944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.809944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.809944 (E_RNA) where: Base-Base interactions energy: -183.236 where: short stacking energy: -91.482 Base-Backbone interact. energy: 0.260 local terms energy: -134.833443 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -179.016962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.016962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.016962 (E_RNA) where: Base-Base interactions energy: -68.500 where: short stacking energy: -56.427 Base-Backbone interact. energy: 0.663 local terms energy: -111.179969 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -173.440375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.440375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.440375 (E_RNA) where: Base-Base interactions energy: -56.489 where: short stacking energy: -53.798 Base-Backbone interact. energy: -0.423 local terms energy: -116.528170 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -671.087526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.087526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.087526 (E_RNA) where: Base-Base interactions energy: -458.402 where: short stacking energy: -180.217 Base-Backbone interact. energy: -0.732 local terms energy: -211.953679 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -637.375468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.375468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.375468 (E_RNA) where: Base-Base interactions energy: -454.550 where: short stacking energy: -189.660 Base-Backbone interact. energy: -0.577 local terms energy: -182.247642 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -583.660269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660269 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.069 local terms energy: -188.993255 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -555.939795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.939795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.939795 (E_RNA) where: Base-Base interactions energy: -369.136 where: short stacking energy: -173.956 Base-Backbone interact. energy: -1.279 local terms energy: -185.525285 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -506.567610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.567610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.567610 (E_RNA) where: Base-Base interactions energy: -348.862 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.728 local terms energy: -156.977276 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -361.203930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.203930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.203930 (E_RNA) where: Base-Base interactions energy: -219.315 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.006 local terms energy: -141.882815 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -22.194 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -380.897956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.897956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.897956 (E_RNA) where: Base-Base interactions energy: -229.417 where: short stacking energy: -112.565 Base-Backbone interact. energy: -0.408 local terms energy: -151.073292 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -310.103622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.103622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.103622 (E_RNA) where: Base-Base interactions energy: -178.519 where: short stacking energy: -79.580 Base-Backbone interact. energy: -0.943 local terms energy: -130.641409 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -20.650 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -201.446778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.446778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.446778 (E_RNA) where: Base-Base interactions energy: -69.303 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.280 local terms energy: -131.863357 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -163.937722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.937722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.937722 (E_RNA) where: Base-Base interactions energy: -61.369 where: short stacking energy: -56.726 Base-Backbone interact. energy: -1.248 local terms energy: -101.320274 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -11.952 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: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -658.925927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.925927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.925927 (E_RNA) where: Base-Base interactions energy: -458.037 where: short stacking energy: -174.782 Base-Backbone interact. energy: 0.413 local terms energy: -201.301863 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -643.870848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.870848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.870848 (E_RNA) where: Base-Base interactions energy: -456.057 where: short stacking energy: -208.824 Base-Backbone interact. energy: -0.132 local terms energy: -187.682116 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -57.085 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -590.187176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187176 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.167 local terms energy: -180.760641 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -582.941470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941470 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -182.258 Base-Backbone interact. energy: -2.366 local terms energy: -193.347388 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -506.146931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.146931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.146931 (E_RNA) where: Base-Base interactions energy: -337.648 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.131 local terms energy: -168.368306 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -47.180 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -365.766217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.766217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.766217 (E_RNA) where: Base-Base interactions energy: -235.360 where: short stacking energy: -104.031 Base-Backbone interact. energy: 2.376 local terms energy: -132.782429 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -17.319 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -381.036846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.036846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.036846 (E_RNA) where: Base-Base interactions energy: -227.008 where: short stacking energy: -112.773 Base-Backbone interact. energy: 1.979 local terms energy: -156.008006 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -27.804 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -291.850486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.850486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.850486 (E_RNA) where: Base-Base interactions energy: -163.305 where: short stacking energy: -89.906 Base-Backbone interact. energy: -0.607 local terms energy: -127.938127 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -11.556 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: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -175.344152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.344152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.344152 (E_RNA) where: Base-Base interactions energy: -73.843 where: short stacking energy: -48.248 Base-Backbone interact. energy: 1.034 local terms energy: -102.534712 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.790 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: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -158.752301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.752301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.752301 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -48.400 Base-Backbone interact. energy: -1.006 local terms energy: -105.116715 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: 2.039 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -666.258592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.258592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.258592 (E_RNA) where: Base-Base interactions energy: -471.909 where: short stacking energy: -191.084 Base-Backbone interact. energy: 1.782 local terms energy: -196.131575 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -701.534062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.534062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.534062 (E_RNA) where: Base-Base interactions energy: -496.939 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.008 local terms energy: -204.587625 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -603.608778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.608778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.608778 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -164.939 Base-Backbone interact. energy: -1.269 local terms energy: -180.370503 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -552.975023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.975023 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.166 local terms energy: -173.226300 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -528.803252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.803252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803252 (E_RNA) where: Base-Base interactions energy: -345.519 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.979 local terms energy: -182.305682 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -47.981 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -359.024884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.024884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.024884 (E_RNA) where: Base-Base interactions energy: -210.554 where: short stacking energy: -115.943 Base-Backbone interact. energy: 1.800 local terms energy: -150.271159 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -364.895648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.895648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.895648 (E_RNA) where: Base-Base interactions energy: -236.311 where: short stacking energy: -102.996 Base-Backbone interact. energy: 2.509 local terms energy: -131.093020 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -186.599419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.599419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.599419 (E_RNA) where: Base-Base interactions energy: -64.178 where: short stacking energy: -42.456 Base-Backbone interact. energy: -0.995 local terms energy: -121.426617 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: 4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -253.098700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.098700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.098700 (E_RNA) where: Base-Base interactions energy: -134.142 where: short stacking energy: -65.436 Base-Backbone interact. energy: -1.504 local terms energy: -117.452704 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -165.582304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.582304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.582304 (E_RNA) where: Base-Base interactions energy: -53.492 where: short stacking energy: -43.437 Base-Backbone interact. energy: 2.385 local terms energy: -114.475531 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -699.805465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.805465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.805465 (E_RNA) where: Base-Base interactions energy: -497.256 where: short stacking energy: -194.976 Base-Backbone interact. energy: -0.641 local terms energy: -201.908334 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -646.983013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.983013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.983013 (E_RNA) where: Base-Base interactions energy: -448.965 where: short stacking energy: -184.017 Base-Backbone interact. energy: -1.823 local terms energy: -196.194816 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -56.203 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -575.046311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046311 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -177.518 Base-Backbone interact. energy: -1.031 local terms energy: -187.904461 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -578.972105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972105 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.977 local terms energy: -175.246463 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -528.361867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.361867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.361867 (E_RNA) where: Base-Base interactions energy: -345.484 where: short stacking energy: -152.043 Base-Backbone interact. energy: 0.516 local terms energy: -183.393767 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -361.159915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.159915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.159915 (E_RNA) where: Base-Base interactions energy: -215.003 where: short stacking energy: -116.977 Base-Backbone interact. energy: -0.446 local terms energy: -145.711082 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -360.251960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.251960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.251960 (E_RNA) where: Base-Base interactions energy: -217.650 where: short stacking energy: -105.759 Base-Backbone interact. energy: 0.920 local terms energy: -143.522593 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -21.035 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -217.750987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.750987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.750987 (E_RNA) where: Base-Base interactions energy: -88.626 where: short stacking energy: -71.564 Base-Backbone interact. energy: -1.632 local terms energy: -127.492774 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -17.998 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -174.242824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.242824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.242824 (E_RNA) where: Base-Base interactions energy: -67.564 where: short stacking energy: -48.958 Base-Backbone interact. energy: 0.312 local terms energy: -106.990520 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -9.355 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: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -164.460784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.460784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.460784 (E_RNA) where: Base-Base interactions energy: -68.448 where: short stacking energy: -41.409 Base-Backbone interact. energy: -0.847 local terms energy: -95.165811 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: 3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -696.370485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.370485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.370485 (E_RNA) where: Base-Base interactions energy: -489.461 where: short stacking energy: -199.072 Base-Backbone interact. energy: -0.492 local terms energy: -206.418159 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -62.376 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -661.292020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.292020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.292020 (E_RNA) where: Base-Base interactions energy: -461.966 where: short stacking energy: -193.938 Base-Backbone interact. energy: -2.501 local terms energy: -196.825242 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -58.564 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: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -574.064292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.064292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064292 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -180.648 Base-Backbone interact. energy: -0.710 local terms energy: -181.931420 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.075 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: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -582.414136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.414136 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.713 local terms energy: -177.722870 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.926 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: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -525.756306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.756306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.756306 (E_RNA) where: Base-Base interactions energy: -348.313 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.328 local terms energy: -177.115397 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -384.140473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.140473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.140473 (E_RNA) where: Base-Base interactions energy: -235.479 where: short stacking energy: -124.570 Base-Backbone interact. energy: 1.649 local terms energy: -150.309763 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -342.941747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.941747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.941747 (E_RNA) where: Base-Base interactions energy: -208.161 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.088 local terms energy: -134.692671 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -193.206127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.206127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.206127 (E_RNA) where: Base-Base interactions energy: -69.486 where: short stacking energy: -57.005 Base-Backbone interact. energy: -0.498 local terms energy: -123.221967 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -190.143976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.143976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.143976 (E_RNA) where: Base-Base interactions energy: -80.432 where: short stacking energy: -67.710 Base-Backbone interact. energy: -0.486 local terms energy: -109.226084 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -157.370479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.370479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.370479 (E_RNA) where: Base-Base interactions energy: -51.114 where: short stacking energy: -39.377 Base-Backbone interact. energy: 2.586 local terms energy: -108.842714 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -706.959450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.959450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.959450 (E_RNA) where: Base-Base interactions energy: -493.886 where: short stacking energy: -206.618 Base-Backbone interact. energy: -0.575 local terms energy: -212.498196 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -651.338726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.338726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.338726 (E_RNA) where: Base-Base interactions energy: -453.821 where: short stacking energy: -186.081 Base-Backbone interact. energy: -0.521 local terms energy: -196.997646 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -55.523 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -591.558022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.558022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.558022 (E_RNA) where: Base-Base interactions energy: -408.630 where: short stacking energy: -157.370 Base-Backbone interact. energy: -1.054 local terms energy: -181.873808 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -561.502986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.502986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.502986 (E_RNA) where: Base-Base interactions energy: -368.539 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.174 local terms energy: -192.790021 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -43.703 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: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -506.563865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.563865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.563865 (E_RNA) where: Base-Base interactions energy: -338.039 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.027 local terms energy: -168.497923 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -43.392 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -385.732284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.732284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.732284 (E_RNA) where: Base-Base interactions energy: -234.814 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.098 local terms energy: -150.819994 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -25.318 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -381.572407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.572407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.572407 (E_RNA) where: Base-Base interactions energy: -235.077 where: short stacking energy: -97.940 Base-Backbone interact. energy: -0.849 local terms energy: -145.646358 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -187.161278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.161278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.161278 (E_RNA) where: Base-Base interactions energy: -77.545 where: short stacking energy: -47.655 Base-Backbone interact. energy: -2.140 local terms energy: -107.476913 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -178.556909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.556909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.556909 (E_RNA) where: Base-Base interactions energy: -57.777 where: short stacking energy: -44.876 Base-Backbone interact. energy: -0.608 local terms energy: -120.171273 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -176.694216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.694216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.694216 (E_RNA) where: Base-Base interactions energy: -62.552 where: short stacking energy: -62.552 Base-Backbone interact. energy: -0.003 local terms energy: -114.139180 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: 1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -721.658668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.658668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.658668 (E_RNA) where: Base-Base interactions energy: -501.955 where: short stacking energy: -221.197 Base-Backbone interact. energy: -0.021 local terms energy: -219.682475 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -652.110878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.110878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.110878 (E_RNA) where: Base-Base interactions energy: -462.273 where: short stacking energy: -194.227 Base-Backbone interact. energy: 0.131 local terms energy: -189.969562 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -54.123 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: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -585.540146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540146 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.567 local terms energy: -176.185299 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -545.033542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.033542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.033542 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -170.634 Base-Backbone interact. energy: -1.599 local terms energy: -178.480845 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -472.990687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.990687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.990687 (E_RNA) where: Base-Base interactions energy: -290.087 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.226 local terms energy: -182.678227 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -45.380 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: 97 Temperature: 1.150000 Total energy: -416.945538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.945538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.945538 (E_RNA) where: Base-Base interactions energy: -249.107 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.131 local terms energy: -167.707942 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -359.706892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.706892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.706892 (E_RNA) where: Base-Base interactions energy: -208.515 where: short stacking energy: -114.322 Base-Backbone interact. energy: -0.991 local terms energy: -150.200424 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -188.710683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.710683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.710683 (E_RNA) where: Base-Base interactions energy: -67.061 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.409 local terms energy: -121.240485 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -179.088260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.088260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.088260 (E_RNA) where: Base-Base interactions energy: -64.042 where: short stacking energy: -60.892 Base-Backbone interact. energy: -1.541 local terms energy: -113.505805 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -16.070 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -171.575876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.575876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.575876 (E_RNA) where: Base-Base interactions energy: -76.187 where: short stacking energy: -63.869 Base-Backbone interact. energy: 0.894 local terms energy: -96.282720 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -6.147 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -700.070646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.070646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.070646 (E_RNA) where: Base-Base interactions energy: -488.711 where: short stacking energy: -204.971 Base-Backbone interact. energy: -0.012 local terms energy: -211.346982 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -61.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -657.293881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.293881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.293881 (E_RNA) where: Base-Base interactions energy: -451.663 where: short stacking energy: -185.758 Base-Backbone interact. energy: 0.533 local terms energy: -206.163906 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -585.086260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.086260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.086260 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -186.300 Base-Backbone interact. energy: -0.249 local terms energy: -194.873115 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -581.415843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.415843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.415843 (E_RNA) where: Base-Base interactions energy: -398.259 where: short stacking energy: -169.043 Base-Backbone interact. energy: -1.040 local terms energy: -182.117225 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -465.921041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.921041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.921041 (E_RNA) where: Base-Base interactions energy: -289.562 where: short stacking energy: -113.135 Base-Backbone interact. energy: -1.778 local terms energy: -174.581336 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -412.008976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.008976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.008976 (E_RNA) where: Base-Base interactions energy: -269.621 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.307 local terms energy: -142.080877 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -320.773705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.773705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.773705 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -93.308 Base-Backbone interact. energy: -1.519 local terms energy: -143.945523 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -194.405848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.405848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.405848 (E_RNA) where: Base-Base interactions energy: -84.433 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.947 local terms energy: -109.026393 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -17.960 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -234.870681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.870681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.870681 (E_RNA) where: Base-Base interactions energy: -118.993 where: short stacking energy: -44.567 Base-Backbone interact. energy: 0.207 local terms energy: -116.084222 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -177.508009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.508009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.508009 (E_RNA) where: Base-Base interactions energy: -70.898 where: short stacking energy: -48.461 Base-Backbone interact. energy: -1.099 local terms energy: -105.510141 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -723.914036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.914036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.914036 (E_RNA) where: Base-Base interactions energy: -515.783 where: short stacking energy: -217.628 Base-Backbone interact. energy: -0.137 local terms energy: -207.994115 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -65.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -644.969543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.969543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.969543 (E_RNA) where: Base-Base interactions energy: -452.644 where: short stacking energy: -177.240 Base-Backbone interact. energy: -0.594 local terms energy: -191.731641 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.933 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -596.199515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.199515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199515 (E_RNA) where: Base-Base interactions energy: -393.694 where: short stacking energy: -177.405 Base-Backbone interact. energy: -0.056 local terms energy: -202.450467 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -60.121 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -594.349296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.349296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.349296 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -174.104 Base-Backbone interact. energy: -1.148 local terms energy: -185.997967 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -489.919040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.919040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.919040 (E_RNA) where: Base-Base interactions energy: -315.771 where: short stacking energy: -129.934 Base-Backbone interact. energy: -0.827 local terms energy: -173.321354 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -417.833257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.833257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.833257 (E_RNA) where: Base-Base interactions energy: -259.777 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.181 local terms energy: -157.874762 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -25.830 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -361.795453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.795453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.795453 (E_RNA) where: Base-Base interactions energy: -208.693 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.687 local terms energy: -152.415199 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -320.829876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.829876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.829876 (E_RNA) where: Base-Base interactions energy: -177.801 where: short stacking energy: -102.949 Base-Backbone interact. energy: -1.255 local terms energy: -141.774042 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -203.622215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.622215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.622215 (E_RNA) where: Base-Base interactions energy: -83.373 where: short stacking energy: -48.344 Base-Backbone interact. energy: -1.156 local terms energy: -119.093043 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -178.763575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.763575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.763575 (E_RNA) where: Base-Base interactions energy: -56.805 where: short stacking energy: -53.440 Base-Backbone interact. energy: -0.572 local terms energy: -121.386042 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -711.953878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.953878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.953878 (E_RNA) where: Base-Base interactions energy: -495.546 where: short stacking energy: -213.581 Base-Backbone interact. energy: 0.831 local terms energy: -217.238844 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -653.852714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.852714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.852714 (E_RNA) where: Base-Base interactions energy: -458.067 where: short stacking energy: -182.516 Base-Backbone interact. energy: -1.397 local terms energy: -194.389136 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -56.125 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -581.000552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000552 (E_RNA) where: Base-Base interactions energy: -402.914 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.315 local terms energy: -177.771775 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -581.829044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.829044 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -178.190 Base-Backbone interact. energy: -0.033 local terms energy: -204.469456 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -61.658 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: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -478.044659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.044659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.044659 (E_RNA) where: Base-Base interactions energy: -298.627 where: short stacking energy: -124.347 Base-Backbone interact. energy: 0.747 local terms energy: -180.163969 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -467.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.563951 (E_RNA) where: Base-Base interactions energy: -308.275 where: short stacking energy: -133.005 Base-Backbone interact. energy: -1.578 local terms energy: -157.710761 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -27.148 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -367.950965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.950965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.950965 (E_RNA) where: Base-Base interactions energy: -227.109 where: short stacking energy: -110.471 Base-Backbone interact. energy: 0.150 local terms energy: -140.991664 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -270.836892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.836892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.836892 (E_RNA) where: Base-Base interactions energy: -142.557 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.200 local terms energy: -128.080090 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -169.875207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.875207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.875207 (E_RNA) where: Base-Base interactions energy: -61.696 where: short stacking energy: -47.831 Base-Backbone interact. energy: -0.234 local terms energy: -107.945187 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: 1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -174.568309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.568309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.568309 (E_RNA) where: Base-Base interactions energy: -62.754 where: short stacking energy: -52.233 Base-Backbone interact. energy: 1.591 local terms energy: -113.404848 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -710.590150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.590150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.590150 (E_RNA) where: Base-Base interactions energy: -492.414 where: short stacking energy: -194.430 Base-Backbone interact. energy: 0.843 local terms energy: -219.018726 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -645.008656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.008656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.008656 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.158 local terms energy: -200.192473 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -50.649 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: 101 Temperature: 1.000000 Total energy: -596.571879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.571879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.571879 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -165.250 Base-Backbone interact. energy: -1.105 local terms energy: -179.674762 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -43.021 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: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -566.941126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941126 (E_RNA) where: Base-Base interactions energy: -375.304 where: short stacking energy: -184.805 Base-Backbone interact. energy: -0.923 local terms energy: -190.714265 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -54.426 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -439.330328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.330328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.330328 (E_RNA) where: Base-Base interactions energy: -273.337 where: short stacking energy: -143.560 Base-Backbone interact. energy: 0.431 local terms energy: -166.424499 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -42.986 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: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -392.168213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.168213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.168213 (E_RNA) where: Base-Base interactions energy: -251.864 where: short stacking energy: -117.597 Base-Backbone interact. energy: -1.805 local terms energy: -138.499308 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -29.242 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -382.657204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.657204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.657204 (E_RNA) where: Base-Base interactions energy: -231.192 where: short stacking energy: -119.530 Base-Backbone interact. energy: -1.220 local terms energy: -150.245149 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -286.068150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.068150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.068150 (E_RNA) where: Base-Base interactions energy: -158.147 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.660 local terms energy: -127.261025 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -11.456 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -177.291645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.291645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.291645 (E_RNA) where: Base-Base interactions energy: -63.381 where: short stacking energy: -63.381 Base-Backbone interact. energy: -0.355 local terms energy: -113.555583 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -166.106859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.106859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.106859 (E_RNA) where: Base-Base interactions energy: -52.721 where: short stacking energy: -49.871 Base-Backbone interact. energy: -0.245 local terms energy: -113.141143 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: 3.785 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: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -703.837423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.837423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.837423 (E_RNA) where: Base-Base interactions energy: -488.831 where: short stacking energy: -210.447 Base-Backbone interact. energy: -0.028 local terms energy: -214.978726 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -64.287 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: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -653.702952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.702952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.702952 (E_RNA) where: Base-Base interactions energy: -454.061 where: short stacking energy: -181.045 Base-Backbone interact. energy: -0.934 local terms energy: -198.708583 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -54.933 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -588.640402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.640402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640402 (E_RNA) where: Base-Base interactions energy: -385.992 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.306 local terms energy: -202.342325 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -60.166 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -589.693337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.693337 (E_RNA) where: Base-Base interactions energy: -409.804 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.723 local terms energy: -179.166131 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -410.603243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.603243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.603243 (E_RNA) where: Base-Base interactions energy: -273.307 where: short stacking energy: -128.185 Base-Backbone interact. energy: 3.643 local terms energy: -140.939445 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -404.088581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.088581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.088581 (E_RNA) where: Base-Base interactions energy: -241.509 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.446 local terms energy: -162.134142 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -374.962513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.962513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.962513 (E_RNA) where: Base-Base interactions energy: -237.842 where: short stacking energy: -115.966 Base-Backbone interact. energy: -2.250 local terms energy: -134.871217 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -297.645914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.645914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645914 (E_RNA) where: Base-Base interactions energy: -170.492 where: short stacking energy: -91.978 Base-Backbone interact. energy: 0.516 local terms energy: -127.669299 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -188.689166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.689166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.689166 (E_RNA) where: Base-Base interactions energy: -69.218 where: short stacking energy: -65.245 Base-Backbone interact. energy: -0.525 local terms energy: -118.946235 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -189.955252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.955252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.955252 (E_RNA) where: Base-Base interactions energy: -80.062 where: short stacking energy: -61.482 Base-Backbone interact. energy: -0.797 local terms energy: -109.096256 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -695.428003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.428003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.428003 (E_RNA) where: Base-Base interactions energy: -483.181 where: short stacking energy: -205.522 Base-Backbone interact. energy: -0.364 local terms energy: -211.882939 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -59.501 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -647.382893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.382893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.382893 (E_RNA) where: Base-Base interactions energy: -449.548 where: short stacking energy: -176.319 Base-Backbone interact. energy: -0.636 local terms energy: -197.198300 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -53.914 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -574.574919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574919 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -178.819 Base-Backbone interact. energy: -0.893 local terms energy: -181.915862 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.333 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -588.868810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868810 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -167.858 Base-Backbone interact. energy: 0.254 local terms energy: -177.031741 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -46.083 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -420.186127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.186127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.186127 (E_RNA) where: Base-Base interactions energy: -271.726 where: short stacking energy: -117.085 Base-Backbone interact. energy: -1.502 local terms energy: -146.958173 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -389.211812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.211812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.211812 (E_RNA) where: Base-Base interactions energy: -239.164 where: short stacking energy: -122.713 Base-Backbone interact. energy: -1.240 local terms energy: -148.807885 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -377.487352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.487352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.487352 (E_RNA) where: Base-Base interactions energy: -226.206 where: short stacking energy: -118.510 Base-Backbone interact. energy: -1.541 local terms energy: -149.740638 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -31.563 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -298.885594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.885594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.885594 (E_RNA) where: Base-Base interactions energy: -170.659 where: short stacking energy: -96.710 Base-Backbone interact. energy: 1.137 local terms energy: -129.363071 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -22.431 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -163.776387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.776387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.776387 (E_RNA) where: Base-Base interactions energy: -68.296 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.705 local terms energy: -94.775624 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -1.596 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -177.139240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.139240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.139240 (E_RNA) where: Base-Base interactions energy: -65.661 where: short stacking energy: -54.681 Base-Backbone interact. energy: -0.218 local terms energy: -111.260545 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -16.550 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: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -704.982214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.982214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.982214 (E_RNA) where: Base-Base interactions energy: -481.595 where: short stacking energy: -209.854 Base-Backbone interact. energy: -0.059 local terms energy: -223.328208 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -65.321 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -669.127776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.127776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.127776 (E_RNA) where: Base-Base interactions energy: -464.384 where: short stacking energy: -178.979 Base-Backbone interact. energy: -1.126 local terms energy: -203.618451 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -58.128 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -604.229766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.229766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.229766 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.513 local terms energy: -192.611443 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.237 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -568.047073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.047073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047073 (E_RNA) where: Base-Base interactions energy: -382.197 where: short stacking energy: -171.131 Base-Backbone interact. energy: 0.018 local terms energy: -185.868257 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -53.368 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -446.597085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.597085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.597085 (E_RNA) where: Base-Base interactions energy: -286.573 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.928 local terms energy: -159.096657 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -334.008406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.008406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.008406 (E_RNA) where: Base-Base interactions energy: -177.342 where: short stacking energy: -80.545 Base-Backbone interact. energy: -0.549 local terms energy: -156.117473 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -393.528674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.528674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.528674 (E_RNA) where: Base-Base interactions energy: -239.936 where: short stacking energy: -123.217 Base-Backbone interact. energy: -0.142 local terms energy: -153.450831 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -34.735 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -287.539182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.539182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.539182 (E_RNA) where: Base-Base interactions energy: -158.499 where: short stacking energy: -84.045 Base-Backbone interact. energy: 1.269 local terms energy: -130.309708 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -174.934016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.934016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.934016 (E_RNA) where: Base-Base interactions energy: -63.192 where: short stacking energy: -45.454 Base-Backbone interact. energy: 2.624 local terms energy: -114.366553 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -171.486848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.486848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.486848 (E_RNA) where: Base-Base interactions energy: -63.933 where: short stacking energy: -60.749 Base-Backbone interact. energy: -0.618 local terms energy: -106.935814 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -719.814070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.814070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.814070 (E_RNA) where: Base-Base interactions energy: -505.281 where: short stacking energy: -211.031 Base-Backbone interact. energy: -0.014 local terms energy: -214.518603 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -66.356 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -650.132039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.132039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.132039 (E_RNA) where: Base-Base interactions energy: -457.069 where: short stacking energy: -175.756 Base-Backbone interact. energy: 0.779 local terms energy: -193.842475 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -611.944699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.944699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.944699 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.700 local terms energy: -179.922878 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -563.752081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.752081 (E_RNA) where: Base-Base interactions energy: -392.577 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.647 local terms energy: -170.528429 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -44.652 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -456.579181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.579181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.579181 (E_RNA) where: Base-Base interactions energy: -294.277 where: short stacking energy: -129.571 Base-Backbone interact. energy: 0.098 local terms energy: -162.400294 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -369.817812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.817812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.817812 (E_RNA) where: Base-Base interactions energy: -226.789 where: short stacking energy: -109.154 Base-Backbone interact. energy: -1.442 local terms energy: -141.586903 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.481 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -284.232687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.232687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.232687 (E_RNA) where: Base-Base interactions energy: -139.187 where: short stacking energy: -85.661 Base-Backbone interact. energy: 2.799 local terms energy: -147.844513 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -19.076 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: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -183.697448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.697448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.697448 (E_RNA) where: Base-Base interactions energy: -64.601 where: short stacking energy: -43.268 Base-Backbone interact. energy: -1.107 local terms energy: -117.989362 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -265.648609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.648609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.648609 (E_RNA) where: Base-Base interactions energy: -137.984 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.840 local terms energy: -126.824988 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -176.435273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.435273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.435273 (E_RNA) where: Base-Base interactions energy: -77.849 where: short stacking energy: -59.107 Base-Backbone interact. energy: -0.862 local terms energy: -97.725142 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -13.069 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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -715.695739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.695739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.695739 (E_RNA) where: Base-Base interactions energy: -502.862 where: short stacking energy: -215.465 Base-Backbone interact. energy: -0.049 local terms energy: -212.784670 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -651.824900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.824900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.824900 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -170.994 Base-Backbone interact. energy: -2.932 local terms energy: -191.935889 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -587.671246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.671246 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -164.672 Base-Backbone interact. energy: 0.048 local terms energy: -177.344802 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -39.021 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -558.010664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.010664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010664 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.861 local terms energy: -191.300129 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.454 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -446.997812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.997812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.997812 (E_RNA) where: Base-Base interactions energy: -294.876 where: short stacking energy: -116.532 Base-Backbone interact. energy: -1.447 local terms energy: -150.675645 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -28.723 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -392.202136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.202136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.202136 (E_RNA) where: Base-Base interactions energy: -233.972 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.772 local terms energy: -157.458168 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -328.112512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.112512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.112512 (E_RNA) where: Base-Base interactions energy: -187.343 where: short stacking energy: -104.627 Base-Backbone interact. energy: 0.678 local terms energy: -141.447439 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -20.380 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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -204.316548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.316548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.316548 (E_RNA) where: Base-Base interactions energy: -82.638 where: short stacking energy: -66.771 Base-Backbone interact. energy: -0.225 local terms energy: -121.453630 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -8.909 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -265.253265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.253265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.253265 (E_RNA) where: Base-Base interactions energy: -147.265 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.843 local terms energy: -117.145453 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -8.020 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -173.423318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.423318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.423318 (E_RNA) where: Base-Base interactions energy: -65.782 where: short stacking energy: -56.454 Base-Backbone interact. energy: 0.402 local terms energy: -108.043425 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: 1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -716.587988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.587988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.587988 (E_RNA) where: Base-Base interactions energy: -495.826 where: short stacking energy: -197.979 Base-Backbone interact. energy: -0.070 local terms energy: -220.692248 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -64.194 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -656.798834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.798834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.798834 (E_RNA) where: Base-Base interactions energy: -465.238 where: short stacking energy: -178.217 Base-Backbone interact. energy: 0.468 local terms energy: -192.029272 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -591.259283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259283 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.360 local terms energy: -173.464247 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -42.993 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: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -535.794281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.794281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.794281 (E_RNA) where: Base-Base interactions energy: -355.321 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.161 local terms energy: -180.313120 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -43.564 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -456.145542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.145542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.145542 (E_RNA) where: Base-Base interactions energy: -302.364 where: short stacking energy: -134.947 Base-Backbone interact. energy: 2.183 local terms energy: -155.964953 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -24.360 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -418.401025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.401025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.401025 (E_RNA) where: Base-Base interactions energy: -262.216 where: short stacking energy: -125.738 Base-Backbone interact. energy: 0.797 local terms energy: -156.982834 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -26.683 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -348.410571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.410571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.410571 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -105.749 Base-Backbone interact. energy: 0.776 local terms energy: -143.943049 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -32.346 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: 107 Temperature: 1.250000 Total energy: -271.745087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.745087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.745087 (E_RNA) where: Base-Base interactions energy: -162.245 where: short stacking energy: -97.970 Base-Backbone interact. energy: 1.327 local terms energy: -110.826625 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -12.936 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -175.900010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.900010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.900010 (E_RNA) where: Base-Base interactions energy: -70.006 where: short stacking energy: -52.667 Base-Backbone interact. energy: -1.970 local terms energy: -103.924243 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: 5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -174.875674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.875674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.875674 (E_RNA) where: Base-Base interactions energy: -74.012 where: short stacking energy: -54.850 Base-Backbone interact. energy: -0.652 local terms energy: -100.211382 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -715.747431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.747431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.747431 (E_RNA) where: Base-Base interactions energy: -495.006 where: short stacking energy: -206.892 Base-Backbone interact. energy: -0.257 local terms energy: -220.484664 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -657.443051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.443051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.443051 (E_RNA) where: Base-Base interactions energy: -455.008 where: short stacking energy: -186.815 Base-Backbone interact. energy: 3.175 local terms energy: -205.610083 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -596.897358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.897358 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -158.701 Base-Backbone interact. energy: -1.075 local terms energy: -183.994878 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -530.615121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.615121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.615121 (E_RNA) where: Base-Base interactions energy: -342.792 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.267 local terms energy: -187.555921 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -49.044 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -458.025133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.025133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.025133 (E_RNA) where: Base-Base interactions energy: -294.301 where: short stacking energy: -142.558 Base-Backbone interact. energy: -1.237 local terms energy: -162.486663 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -442.247600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.247600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.247600 (E_RNA) where: Base-Base interactions energy: -284.967 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.497 local terms energy: -156.783916 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -308.958048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.958048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.958048 (E_RNA) where: Base-Base interactions energy: -168.959 where: short stacking energy: -96.751 Base-Backbone interact. energy: -0.703 local terms energy: -139.295872 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -258.081412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.081412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.081412 (E_RNA) where: Base-Base interactions energy: -139.064 where: short stacking energy: -65.586 Base-Backbone interact. energy: -1.364 local terms energy: -117.652860 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -3.512 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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -178.032259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.032259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.032259 (E_RNA) where: Base-Base interactions energy: -69.633 where: short stacking energy: -47.658 Base-Backbone interact. energy: -0.450 local terms energy: -107.949177 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: 4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -157.255096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.255096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.255096 (E_RNA) where: Base-Base interactions energy: -61.452 where: short stacking energy: -56.298 Base-Backbone interact. energy: -2.717 local terms energy: -93.086716 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: 2.640 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -712.296434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.296434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.296434 (E_RNA) where: Base-Base interactions energy: -490.383 where: short stacking energy: -203.187 Base-Backbone interact. energy: -0.414 local terms energy: -221.499995 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -63.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -638.160098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.160098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.160098 (E_RNA) where: Base-Base interactions energy: -458.515 where: short stacking energy: -184.317 Base-Backbone interact. energy: 6.457 local terms energy: -186.101962 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -596.755981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.755981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.755981 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.697 local terms energy: -189.537782 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -559.237683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.237683 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.316 local terms energy: -186.879643 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -465.723041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.723041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.723041 (E_RNA) where: Base-Base interactions energy: -309.210 where: short stacking energy: -142.377 Base-Backbone interact. energy: -2.984 local terms energy: -153.529139 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -424.360546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.360546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.360546 (E_RNA) where: Base-Base interactions energy: -266.061 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.498 local terms energy: -157.801299 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -237.846263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.846263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.846263 (E_RNA) where: Base-Base interactions energy: -112.314 where: short stacking energy: -80.439 Base-Backbone interact. energy: -0.777 local terms energy: -124.754692 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -295.232124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.232124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.232124 (E_RNA) where: Base-Base interactions energy: -164.596 where: short stacking energy: -84.293 Base-Backbone interact. energy: -0.664 local terms energy: -129.971809 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -187.670668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.670668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.670668 (E_RNA) where: Base-Base interactions energy: -71.592 where: short stacking energy: -45.895 Base-Backbone interact. energy: -0.699 local terms energy: -115.379136 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -6.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -168.124637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.124637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.124637 (E_RNA) where: Base-Base interactions energy: -73.914 where: short stacking energy: -52.337 Base-Backbone interact. energy: -0.800 local terms energy: -93.410836 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -714.030696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.030696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.030696 (E_RNA) where: Base-Base interactions energy: -500.673 where: short stacking energy: -211.475 Base-Backbone interact. energy: -0.651 local terms energy: -212.707223 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -642.705076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.705076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.705076 (E_RNA) where: Base-Base interactions energy: -448.582 where: short stacking energy: -184.348 Base-Backbone interact. energy: -0.236 local terms energy: -193.887132 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -577.936275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.936275 (E_RNA) where: Base-Base interactions energy: -380.755 where: short stacking energy: -180.725 Base-Backbone interact. energy: 0.200 local terms energy: -197.381828 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -53.906 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: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -592.154872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.154872 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -146.170 Base-Backbone interact. energy: -1.836 local terms energy: -178.673606 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -40.751 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -457.346103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.346103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.346103 (E_RNA) where: Base-Base interactions energy: -284.747 where: short stacking energy: -131.317 Base-Backbone interact. energy: -0.386 local terms energy: -172.213375 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -413.196542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.196542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.196542 (E_RNA) where: Base-Base interactions energy: -255.422 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.371 local terms energy: -157.402913 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -30.496 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -283.276446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.276446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.276446 (E_RNA) where: Base-Base interactions energy: -158.892 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.614 local terms energy: -123.770756 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -275.253308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.253308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.253308 (E_RNA) where: Base-Base interactions energy: -160.273 where: short stacking energy: -75.168 Base-Backbone interact. energy: 5.247 local terms energy: -120.226857 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -181.883398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.883398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.883398 (E_RNA) where: Base-Base interactions energy: -60.138 where: short stacking energy: -54.045 Base-Backbone interact. energy: -0.028 local terms energy: -121.717314 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -173.036824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.036824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.036824 (E_RNA) where: Base-Base interactions energy: -67.364 where: short stacking energy: -64.446 Base-Backbone interact. energy: -0.137 local terms energy: -105.535678 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -722.397534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.397534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.397534 (E_RNA) where: Base-Base interactions energy: -510.754 where: short stacking energy: -219.737 Base-Backbone interact. energy: -2.291 local terms energy: -209.353179 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -649.692970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.692970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.692970 (E_RNA) where: Base-Base interactions energy: -458.052 where: short stacking energy: -190.849 Base-Backbone interact. energy: 0.683 local terms energy: -192.323911 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -52.713 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: 111 Temperature: 1.000000 Total energy: -556.211056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.211056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211056 (E_RNA) where: Base-Base interactions energy: -374.081 where: short stacking energy: -178.906 Base-Backbone interact. energy: -0.384 local terms energy: -181.746089 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -54.136 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -580.031630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.031630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031630 (E_RNA) where: Base-Base interactions energy: -408.477 where: short stacking energy: -162.087 Base-Backbone interact. energy: -1.154 local terms energy: -170.400984 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -445.742880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.742880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.742880 (E_RNA) where: Base-Base interactions energy: -279.535 where: short stacking energy: -113.355 Base-Backbone interact. energy: -0.370 local terms energy: -165.837922 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -436.629952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.629952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.629952 (E_RNA) where: Base-Base interactions energy: -279.890 where: short stacking energy: -132.538 Base-Backbone interact. energy: 0.428 local terms energy: -157.168129 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -284.760280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.760280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.760280 (E_RNA) where: Base-Base interactions energy: -150.261 where: short stacking energy: -97.032 Base-Backbone interact. energy: -1.225 local terms energy: -133.273904 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -15.639 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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -205.626800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.626800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.626800 (E_RNA) where: Base-Base interactions energy: -95.075 where: short stacking energy: -66.940 Base-Backbone interact. energy: 0.865 local terms energy: -111.416997 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -204.587356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.587356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.587356 (E_RNA) where: Base-Base interactions energy: -91.775 where: short stacking energy: -51.855 Base-Backbone interact. energy: -0.521 local terms energy: -112.290858 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: 8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -170.687623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.687623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.687623 (E_RNA) where: Base-Base interactions energy: -57.136 where: short stacking energy: -47.048 Base-Backbone interact. energy: -1.329 local terms energy: -112.222232 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -706.874918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.874918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.874918 (E_RNA) where: Base-Base interactions energy: -489.372 where: short stacking energy: -216.075 Base-Backbone interact. energy: -0.181 local terms energy: -217.321467 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -65.334 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -647.832223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.832223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.832223 (E_RNA) where: Base-Base interactions energy: -453.827 where: short stacking energy: -184.610 Base-Backbone interact. energy: -0.621 local terms energy: -193.384104 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -598.040445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.040445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.040445 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -163.356 Base-Backbone interact. energy: -1.487 local terms energy: -183.053230 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -559.227403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.227403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.227403 (E_RNA) where: Base-Base interactions energy: -376.084 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.614 local terms energy: -182.529241 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -47.245 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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -489.445519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.445519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.445519 (E_RNA) where: Base-Base interactions energy: -331.377 where: short stacking energy: -142.595 Base-Backbone interact. energy: -1.767 local terms energy: -156.301387 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -439.131275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.131275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.131275 (E_RNA) where: Base-Base interactions energy: -295.596 where: short stacking energy: -124.331 Base-Backbone interact. energy: -2.216 local terms energy: -141.319120 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -313.577976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.577976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.577976 (E_RNA) where: Base-Base interactions energy: -191.470 where: short stacking energy: -97.087 Base-Backbone interact. energy: 0.070 local terms energy: -122.178235 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -12.773 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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -178.536118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.536118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.536118 (E_RNA) where: Base-Base interactions energy: -80.816 where: short stacking energy: -58.493 Base-Backbone interact. energy: -3.360 local terms energy: -94.360845 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -10.094 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: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -191.231063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.231063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.231063 (E_RNA) where: Base-Base interactions energy: -62.419 where: short stacking energy: -62.419 Base-Backbone interact. energy: -0.214 local terms energy: -128.598500 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -180.248777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.248777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.248777 (E_RNA) where: Base-Base interactions energy: -70.343 where: short stacking energy: -52.521 Base-Backbone interact. energy: -0.110 local terms energy: -109.795921 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -710.774941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.774941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.774941 (E_RNA) where: Base-Base interactions energy: -495.432 where: short stacking energy: -210.300 Base-Backbone interact. energy: -3.032 local terms energy: -212.310715 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -656.140215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.140215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.140215 (E_RNA) where: Base-Base interactions energy: -463.566 where: short stacking energy: -185.813 Base-Backbone interact. energy: 0.009 local terms energy: -192.583515 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -586.268652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.268652 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -166.871 Base-Backbone interact. energy: 0.028 local terms energy: -188.646728 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -46.849 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: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -572.505841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.505841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505841 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -172.196 Base-Backbone interact. energy: 0.108 local terms energy: -179.978594 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -513.148049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.148049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.148049 (E_RNA) where: Base-Base interactions energy: -334.456 where: short stacking energy: -160.866 Base-Backbone interact. energy: 0.033 local terms energy: -178.725184 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -453.050011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.050011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.050011 (E_RNA) where: Base-Base interactions energy: -289.601 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.286 local terms energy: -163.162992 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -363.165215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.165215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.165215 (E_RNA) where: Base-Base interactions energy: -220.373 where: short stacking energy: -112.446 Base-Backbone interact. energy: -0.939 local terms energy: -141.853005 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -189.772961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.772961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.772961 (E_RNA) where: Base-Base interactions energy: -64.782 where: short stacking energy: -61.509 Base-Backbone interact. energy: -0.290 local terms energy: -124.700799 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -217.388621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.388621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.388621 (E_RNA) where: Base-Base interactions energy: -90.296 where: short stacking energy: -69.541 Base-Backbone interact. energy: -0.942 local terms energy: -126.150347 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -161.365409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.365409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.365409 (E_RNA) where: Base-Base interactions energy: -53.815 where: short stacking energy: -48.653 Base-Backbone interact. energy: -0.470 local terms energy: -107.080537 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -708.255590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.255590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.255590 (E_RNA) where: Base-Base interactions energy: -492.599 where: short stacking energy: -207.079 Base-Backbone interact. energy: -0.088 local terms energy: -215.568359 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -651.977538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.977538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.977538 (E_RNA) where: Base-Base interactions energy: -451.332 where: short stacking energy: -191.108 Base-Backbone interact. energy: -1.114 local terms energy: -199.531609 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -58.059 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -632.783223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.783223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.783223 (E_RNA) where: Base-Base interactions energy: -431.576 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.536 local terms energy: -200.671232 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -568.739792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739792 (E_RNA) where: Base-Base interactions energy: -394.775 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.385 local terms energy: -173.579866 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -41.050 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -466.589753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.589753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.589753 (E_RNA) where: Base-Base interactions energy: -309.271 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.433 local terms energy: -156.884949 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -440.271916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.271916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.271916 (E_RNA) where: Base-Base interactions energy: -277.336 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.315 local terms energy: -162.621081 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -376.580605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.580605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.580605 (E_RNA) where: Base-Base interactions energy: -231.225 where: short stacking energy: -101.440 Base-Backbone interact. energy: -0.465 local terms energy: -144.890496 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -25.975 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: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -202.691690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.691690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.691690 (E_RNA) where: Base-Base interactions energy: -87.782 where: short stacking energy: -77.524 Base-Backbone interact. energy: -0.593 local terms energy: -114.316408 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -176.918962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.918962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.918962 (E_RNA) where: Base-Base interactions energy: -80.268 where: short stacking energy: -47.785 Base-Backbone interact. energy: -0.045 local terms energy: -96.606054 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: 0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -172.298622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.298622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.298622 (E_RNA) where: Base-Base interactions energy: -55.000 where: short stacking energy: -48.401 Base-Backbone interact. energy: 0.953 local terms energy: -118.251357 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -707.504659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.504659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.504659 (E_RNA) where: Base-Base interactions energy: -492.321 where: short stacking energy: -212.684 Base-Backbone interact. energy: 0.031 local terms energy: -215.214346 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -64.601 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: 115 Temperature: 0.950000 Total energy: -636.871477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.871477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.871477 (E_RNA) where: Base-Base interactions energy: -427.178 where: short stacking energy: -182.937 Base-Backbone interact. energy: -0.712 local terms energy: -208.981282 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -634.950866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.950866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.950866 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -186.884 Base-Backbone interact. energy: -3.909 local terms energy: -190.937025 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -585.786875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.786875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.786875 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -160.930 Base-Backbone interact. energy: 1.919 local terms energy: -189.917670 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -504.204125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.204125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.204125 (E_RNA) where: Base-Base interactions energy: -335.394 where: short stacking energy: -143.971 Base-Backbone interact. energy: -1.934 local terms energy: -166.876323 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -446.554409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.554409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.554409 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -137.535 Base-Backbone interact. energy: -1.741 local terms energy: -163.393000 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -337.611775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.611775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.611775 (E_RNA) where: Base-Base interactions energy: -191.084 where: short stacking energy: -90.763 Base-Backbone interact. energy: -1.010 local terms energy: -145.517974 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -190.285662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.285662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.285662 (E_RNA) where: Base-Base interactions energy: -68.780 where: short stacking energy: -68.780 Base-Backbone interact. energy: -0.206 local terms energy: -121.299486 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -6.588 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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -184.582091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.582091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.582091 (E_RNA) where: Base-Base interactions energy: -64.236 where: short stacking energy: -59.241 Base-Backbone interact. energy: 0.923 local terms energy: -121.268498 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: 0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -172.855748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.855748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.855748 (E_RNA) where: Base-Base interactions energy: -68.769 where: short stacking energy: -59.760 Base-Backbone interact. energy: 0.167 local terms energy: -104.253450 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: 2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -705.125786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.125786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.125786 (E_RNA) where: Base-Base interactions energy: -496.077 where: short stacking energy: -193.774 Base-Backbone interact. energy: -0.126 local terms energy: -208.923216 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -633.658598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.658598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.658598 (E_RNA) where: Base-Base interactions energy: -444.646 where: short stacking energy: -198.730 Base-Backbone interact. energy: -0.099 local terms energy: -188.913740 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -58.523 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -629.128862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.128862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.128862 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -180.213 Base-Backbone interact. energy: -0.781 local terms energy: -182.616079 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -47.786 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: 116 Temperature: 1.050000 Total energy: -586.873731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.873731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873731 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -153.622 Base-Backbone interact. energy: -1.757 local terms energy: -177.899351 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -497.502936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.502936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.502936 (E_RNA) where: Base-Base interactions energy: -328.602 where: short stacking energy: -149.778 Base-Backbone interact. energy: 1.170 local terms energy: -170.071008 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -418.759860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.759860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.759860 (E_RNA) where: Base-Base interactions energy: -273.270 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.335 local terms energy: -145.154161 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -307.975540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.975540 (E_RNA) where: Base-Base interactions energy: -166.430 where: short stacking energy: -92.491 Base-Backbone interact. energy: -0.723 local terms energy: -140.821894 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -16.869 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -215.695724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.695724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.695724 (E_RNA) where: Base-Base interactions energy: -91.577 where: short stacking energy: -63.625 Base-Backbone interact. energy: -0.804 local terms energy: -123.313931 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -177.149831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.149831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.149831 (E_RNA) where: Base-Base interactions energy: -72.575 where: short stacking energy: -66.041 Base-Backbone interact. energy: -0.184 local terms energy: -104.390103 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -166.165017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.165017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.165017 (E_RNA) where: Base-Base interactions energy: -60.775 where: short stacking energy: -51.330 Base-Backbone interact. energy: -0.426 local terms energy: -104.964420 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -720.978354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.978354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.978354 (E_RNA) where: Base-Base interactions energy: -512.789 where: short stacking energy: -209.511 Base-Backbone interact. energy: -0.378 local terms energy: -207.812257 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -63.228 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -638.602932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.602932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.602932 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -180.878 Base-Backbone interact. energy: -0.328 local terms energy: -207.235759 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -635.357399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.357399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.357399 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -177.629 Base-Backbone interact. energy: -1.523 local terms energy: -192.287961 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -566.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.144343 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -155.731 Base-Backbone interact. energy: 0.073 local terms energy: -179.255951 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -518.674452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.674452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674452 (E_RNA) where: Base-Base interactions energy: -355.032 where: short stacking energy: -160.630 Base-Backbone interact. energy: -1.099 local terms energy: -162.543073 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -422.079042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.079042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.079042 (E_RNA) where: Base-Base interactions energy: -263.871 where: short stacking energy: -120.462 Base-Backbone interact. energy: 0.188 local terms energy: -158.395626 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -296.523567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.523567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.523567 (E_RNA) where: Base-Base interactions energy: -163.812 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.422 local terms energy: -132.289982 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -15.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -247.666509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.666509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.666509 (E_RNA) where: Base-Base interactions energy: -126.883 where: short stacking energy: -75.494 Base-Backbone interact. energy: -1.100 local terms energy: -119.683745 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -174.993696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.993696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.993696 (E_RNA) where: Base-Base interactions energy: -59.624 where: short stacking energy: -53.705 Base-Backbone interact. energy: -0.955 local terms energy: -114.414838 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -164.442056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.442056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.442056 (E_RNA) where: Base-Base interactions energy: -44.283 where: short stacking energy: -39.882 Base-Backbone interact. energy: -0.867 local terms energy: -119.292207 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.796 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -718.550210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.550210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.550210 (E_RNA) where: Base-Base interactions energy: -503.441 where: short stacking energy: -221.005 Base-Backbone interact. energy: -0.600 local terms energy: -214.508570 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -67.295 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -637.104950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.104950 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -196.311 Base-Backbone interact. energy: -0.214 local terms energy: -196.574816 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -54.908 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: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -640.115191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.115191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.115191 (E_RNA) where: Base-Base interactions energy: -464.153 where: short stacking energy: -173.525 Base-Backbone interact. energy: -1.247 local terms energy: -174.714797 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -47.537 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -572.458023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.458023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.458023 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.378 local terms energy: -175.366212 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -45.716 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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -467.517552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.517552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.517552 (E_RNA) where: Base-Base interactions energy: -300.451 where: short stacking energy: -141.630 Base-Backbone interact. energy: -1.403 local terms energy: -165.663522 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -423.610029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.610029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.610029 (E_RNA) where: Base-Base interactions energy: -273.639 where: short stacking energy: -118.521 Base-Backbone interact. energy: -0.958 local terms energy: -149.013484 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -30.645 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: 118 Temperature: 1.200000 Total energy: -277.196635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.196635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.196635 (E_RNA) where: Base-Base interactions energy: -152.861 where: short stacking energy: -93.570 Base-Backbone interact. energy: 1.109 local terms energy: -125.444907 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -205.483880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.483880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.483880 (E_RNA) where: Base-Base interactions energy: -97.087 where: short stacking energy: -73.540 Base-Backbone interact. energy: -0.569 local terms energy: -107.827817 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -6.844 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -192.699543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.699543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.699543 (E_RNA) where: Base-Base interactions energy: -60.898 where: short stacking energy: -59.642 Base-Backbone interact. energy: -1.620 local terms energy: -130.181891 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -163.527259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.527259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.527259 (E_RNA) where: Base-Base interactions energy: -57.989 where: short stacking energy: -41.880 Base-Backbone interact. energy: 1.452 local terms energy: -106.990808 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: 4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -713.229374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.229374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.229374 (E_RNA) where: Base-Base interactions energy: -490.533 where: short stacking energy: -215.252 Base-Backbone interact. energy: -0.192 local terms energy: -222.504501 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -65.075 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -656.786275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.786275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.786275 (E_RNA) where: Base-Base interactions energy: -453.978 where: short stacking energy: -180.954 Base-Backbone interact. energy: -1.151 local terms energy: -201.657156 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -633.898676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.898676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.898676 (E_RNA) where: Base-Base interactions energy: -438.797 where: short stacking energy: -191.113 Base-Backbone interact. energy: -0.743 local terms energy: -194.358655 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -57.286 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -579.487405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.487405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487405 (E_RNA) where: Base-Base interactions energy: -406.100 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.566 local terms energy: -172.820781 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -39.453 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: 119 Temperature: 1.100000 Total energy: -505.357184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.357184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357184 (E_RNA) where: Base-Base interactions energy: -330.177 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.373 local terms energy: -174.807176 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -41.980 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: 119 Temperature: 1.150000 Total energy: -444.486974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.486974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.486974 (E_RNA) where: Base-Base interactions energy: -279.699 where: short stacking energy: -126.616 Base-Backbone interact. energy: -1.574 local terms energy: -163.213545 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -33.806 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -305.083576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.083576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.083576 (E_RNA) where: Base-Base interactions energy: -175.694 where: short stacking energy: -77.871 Base-Backbone interact. energy: -0.869 local terms energy: -128.520479 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -236.637554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.637554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.637554 (E_RNA) where: Base-Base interactions energy: -99.946 where: short stacking energy: -66.466 Base-Backbone interact. energy: 0.401 local terms energy: -137.092458 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -178.180034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.180034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.180034 (E_RNA) where: Base-Base interactions energy: -66.229 where: short stacking energy: -59.609 Base-Backbone interact. energy: -0.838 local terms energy: -111.113627 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -4.151 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: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -168.619483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.619483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.619483 (E_RNA) where: Base-Base interactions energy: -62.974 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.067 local terms energy: -105.578958 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -1.668 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -710.766687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.766687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.766687 (E_RNA) where: Base-Base interactions energy: -492.438 where: short stacking energy: -218.699 Base-Backbone interact. energy: 0.273 local terms energy: -218.601551 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -652.868892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.868892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.868892 (E_RNA) where: Base-Base interactions energy: -466.392 where: short stacking energy: -178.331 Base-Backbone interact. energy: -1.045 local terms energy: -185.431606 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -624.627339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.627339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.627339 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -192.142 Base-Backbone interact. energy: -0.569 local terms energy: -205.151445 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -591.706864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.706864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706864 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -157.292 Base-Backbone interact. energy: -1.294 local terms energy: -183.321480 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -45.902 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: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -452.952588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.952588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.952588 (E_RNA) where: Base-Base interactions energy: -292.786 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.503 local terms energy: -159.662954 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -482.051757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.051757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.051757 (E_RNA) where: Base-Base interactions energy: -322.952 where: short stacking energy: -146.044 Base-Backbone interact. energy: 0.199 local terms energy: -159.299149 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -302.657248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.657248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.657248 (E_RNA) where: Base-Base interactions energy: -169.451 where: short stacking energy: -90.784 Base-Backbone interact. energy: -2.512 local terms energy: -130.694145 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -196.684818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.684818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.684818 (E_RNA) where: Base-Base interactions energy: -84.057 where: short stacking energy: -47.128 Base-Backbone interact. energy: -0.853 local terms energy: -111.774625 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: 0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -178.695715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.695715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.695715 (E_RNA) where: Base-Base interactions energy: -70.375 where: short stacking energy: -38.209 Base-Backbone interact. energy: 1.801 local terms energy: -110.121331 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -15.915 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -168.691121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.691121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.691121 (E_RNA) where: Base-Base interactions energy: -45.617 where: short stacking energy: -43.128 Base-Backbone interact. energy: -0.428 local terms energy: -122.645850 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -710.461350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.461350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.461350 (E_RNA) where: Base-Base interactions energy: -495.640 where: short stacking energy: -199.351 Base-Backbone interact. energy: -0.107 local terms energy: -214.714531 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -647.675822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.675822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.675822 (E_RNA) where: Base-Base interactions energy: -461.014 where: short stacking energy: -180.930 Base-Backbone interact. energy: 0.833 local terms energy: -187.495355 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -52.363 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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -626.715039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.715039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.715039 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -182.405 Base-Backbone interact. energy: -0.387 local terms energy: -181.444454 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -54.293 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: 121 Temperature: 1.050000 Total energy: -584.683789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683789 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -160.094 Base-Backbone interact. energy: -3.035 local terms energy: -164.385682 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -446.172600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.172600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.172600 (E_RNA) where: Base-Base interactions energy: -295.402 where: short stacking energy: -135.981 Base-Backbone interact. energy: 3.148 local terms energy: -153.919074 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -462.688886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.688886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.688886 (E_RNA) where: Base-Base interactions energy: -301.828 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.582 local terms energy: -160.279046 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -279.786028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.786028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.786028 (E_RNA) where: Base-Base interactions energy: -154.371 where: short stacking energy: -102.762 Base-Backbone interact. energy: -1.432 local terms energy: -123.983348 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -232.932402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.932402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.932402 (E_RNA) where: Base-Base interactions energy: -116.661 where: short stacking energy: -73.155 Base-Backbone interact. energy: 1.609 local terms energy: -117.879782 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -173.526181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.526181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.526181 (E_RNA) where: Base-Base interactions energy: -59.031 where: short stacking energy: -55.710 Base-Backbone interact. energy: 3.292 local terms energy: -117.787588 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -180.295871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.295871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.295871 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -54.630 Base-Backbone interact. energy: -0.917 local terms energy: -116.933295 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -5.625 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -700.633402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.633402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.633402 (E_RNA) where: Base-Base interactions energy: -492.333 where: short stacking energy: -203.464 Base-Backbone interact. energy: -0.310 local terms energy: -207.989970 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -64.209 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -642.970772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.970772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.970772 (E_RNA) where: Base-Base interactions energy: -449.289 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.556 local terms energy: -193.125418 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -619.764119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.764119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.764119 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -179.768 Base-Backbone interact. energy: -0.457 local terms energy: -200.180402 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -56.078 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: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -571.573245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.573245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573245 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.466 local terms energy: -173.196425 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -458.236726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.236726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.236726 (E_RNA) where: Base-Base interactions energy: -298.962 where: short stacking energy: -127.998 Base-Backbone interact. energy: -0.608 local terms energy: -158.666282 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -419.333726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.333726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.333726 (E_RNA) where: Base-Base interactions energy: -271.682 where: short stacking energy: -127.381 Base-Backbone interact. energy: -0.231 local terms energy: -147.421054 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -283.992515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.992515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.992515 (E_RNA) where: Base-Base interactions energy: -141.656 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.375 local terms energy: -141.960926 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -208.969703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.969703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.969703 (E_RNA) where: Base-Base interactions energy: -84.415 where: short stacking energy: -49.774 Base-Backbone interact. energy: -1.998 local terms energy: -122.556559 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -5.623 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: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -187.578180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.578180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.578180 (E_RNA) where: Base-Base interactions energy: -97.042 where: short stacking energy: -54.284 Base-Backbone interact. energy: -0.331 local terms energy: -90.205419 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: 5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -155.998904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.998904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.998904 (E_RNA) where: Base-Base interactions energy: -55.247 where: short stacking energy: -40.856 Base-Backbone interact. energy: 1.177 local terms energy: -101.929325 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -699.599691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.599691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.599691 (E_RNA) where: Base-Base interactions energy: -497.093 where: short stacking energy: -201.639 Base-Backbone interact. energy: 0.255 local terms energy: -202.761389 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -59.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -640.658224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.658224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.658224 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -189.894 Base-Backbone interact. energy: -0.968 local terms energy: -207.052886 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -58.126 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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -620.752404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.752404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.752404 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.986 local terms energy: -184.573243 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -44.559 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: 123 Temperature: 1.050000 Total energy: -579.466240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.466240 (E_RNA) where: Base-Base interactions energy: -399.693 where: short stacking energy: -164.428 Base-Backbone interact. energy: 0.441 local terms energy: -180.214094 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -483.919401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.919401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.919401 (E_RNA) where: Base-Base interactions energy: -330.785 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.857 local terms energy: -152.277968 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -429.477773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.477773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.477773 (E_RNA) where: Base-Base interactions energy: -294.443 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.768 local terms energy: -134.266409 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -30.403 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: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -276.876167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.876167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.876167 (E_RNA) where: Base-Base interactions energy: -156.992 where: short stacking energy: -77.673 Base-Backbone interact. energy: -0.981 local terms energy: -118.903256 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -191.306179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.306179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.306179 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -58.103 Base-Backbone interact. energy: 0.870 local terms energy: -123.047790 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -12.981 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -182.902074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.902074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.902074 (E_RNA) where: Base-Base interactions energy: -73.049 where: short stacking energy: -54.802 Base-Backbone interact. energy: -0.860 local terms energy: -108.992828 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -10.972 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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -154.442185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.442185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.442185 (E_RNA) where: Base-Base interactions energy: -61.198 where: short stacking energy: -61.198 Base-Backbone interact. energy: 1.041 local terms energy: -94.284829 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: 6.288 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -713.119753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.119753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.119753 (E_RNA) where: Base-Base interactions energy: -497.918 where: short stacking energy: -197.840 Base-Backbone interact. energy: -0.265 local terms energy: -214.936856 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -632.662039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.662039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.662039 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -193.811 Base-Backbone interact. energy: -0.106 local terms energy: -199.753958 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -58.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -616.768036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.768036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.768036 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -158.766 Base-Backbone interact. energy: 0.470 local terms energy: -189.081542 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -589.603398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.603398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.603398 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -170.051 Base-Backbone interact. energy: 1.106 local terms energy: -166.397482 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -439.252503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.252503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.252503 (E_RNA) where: Base-Base interactions energy: -280.431 where: short stacking energy: -125.812 Base-Backbone interact. energy: 0.182 local terms energy: -159.003566 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -28.583 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: 124 Temperature: 1.150000 Total energy: -443.453568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.453568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.453568 (E_RNA) where: Base-Base interactions energy: -293.733 where: short stacking energy: -130.606 Base-Backbone interact. energy: -1.162 local terms energy: -148.558562 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -287.405860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.405860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.405860 (E_RNA) where: Base-Base interactions energy: -159.981 where: short stacking energy: -71.294 Base-Backbone interact. energy: -0.301 local terms energy: -127.123890 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -1.828 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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -212.114226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.114226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.114226 (E_RNA) where: Base-Base interactions energy: -99.207 where: short stacking energy: -64.900 Base-Backbone interact. energy: -0.917 local terms energy: -111.990167 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -167.455409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.455409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.455409 (E_RNA) where: Base-Base interactions energy: -57.647 where: short stacking energy: -52.020 Base-Backbone interact. energy: 0.447 local terms energy: -110.255253 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -2.616 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -172.271749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.271749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.271749 (E_RNA) where: Base-Base interactions energy: -67.017 where: short stacking energy: -57.968 Base-Backbone interact. energy: -0.701 local terms energy: -104.553861 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: 2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -708.733374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.733374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.733374 (E_RNA) where: Base-Base interactions energy: -503.677 where: short stacking energy: -221.440 Base-Backbone interact. energy: -0.130 local terms energy: -204.926356 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -64.676 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: 125 Temperature: 0.950000 Total energy: -647.292850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.292850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.292850 (E_RNA) where: Base-Base interactions energy: -457.749 where: short stacking energy: -189.686 Base-Backbone interact. energy: 2.296 local terms energy: -191.839661 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -57.856 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -624.125571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.125571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.125571 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -187.516 Base-Backbone interact. energy: -0.886 local terms energy: -201.593699 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -58.474 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: 125 Temperature: 1.050000 Total energy: -615.547144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.547144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.547144 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -167.001 Base-Backbone interact. energy: -1.950 local terms energy: -186.898406 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -466.085157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.085157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.085157 (E_RNA) where: Base-Base interactions energy: -304.324 where: short stacking energy: -132.332 Base-Backbone interact. energy: -1.623 local terms energy: -160.137920 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -29.139 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -425.704545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.704545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.704545 (E_RNA) where: Base-Base interactions energy: -291.113 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.644 local terms energy: -133.948403 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -29.443 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -298.010500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.010500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.010500 (E_RNA) where: Base-Base interactions energy: -179.914 where: short stacking energy: -90.183 Base-Backbone interact. energy: 3.336 local terms energy: -121.432240 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -188.124706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.124706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.124706 (E_RNA) where: Base-Base interactions energy: -72.318 where: short stacking energy: -57.575 Base-Backbone interact. energy: 0.381 local terms energy: -116.186891 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -14.768 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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -195.724457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.724457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.724457 (E_RNA) where: Base-Base interactions energy: -78.279 where: short stacking energy: -51.217 Base-Backbone interact. energy: -0.845 local terms energy: -116.600378 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -5.838 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -186.703033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.703033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.703033 (E_RNA) where: Base-Base interactions energy: -66.945 where: short stacking energy: -56.710 Base-Backbone interact. energy: -0.605 local terms energy: -119.152409 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -653.545044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.545044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.545044 (E_RNA) where: Base-Base interactions energy: -466.074 where: short stacking energy: -192.139 Base-Backbone interact. energy: -0.845 local terms energy: -186.626526 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -699.013685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.013685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.013685 (E_RNA) where: Base-Base interactions energy: -484.724 where: short stacking energy: -203.728 Base-Backbone interact. energy: -0.005 local terms energy: -214.284634 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -65.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -615.425866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.425866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.425866 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -180.680 Base-Backbone interact. energy: -1.694 local terms energy: -201.873170 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -567.555927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.555927 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.353 local terms energy: -163.607974 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -485.381795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.381795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.381795 (E_RNA) where: Base-Base interactions energy: -327.494 where: short stacking energy: -144.340 Base-Backbone interact. energy: -1.805 local terms energy: -156.083080 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -421.865008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.865008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.865008 (E_RNA) where: Base-Base interactions energy: -283.960 where: short stacking energy: -123.927 Base-Backbone interact. energy: -0.247 local terms energy: -137.657958 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -320.702005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.702005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.702005 (E_RNA) where: Base-Base interactions energy: -190.985 where: short stacking energy: -106.620 Base-Backbone interact. energy: -0.328 local terms energy: -129.388875 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -20.488 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -197.986003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.986003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.986003 (E_RNA) where: Base-Base interactions energy: -63.427 where: short stacking energy: -60.278 Base-Backbone interact. energy: -1.727 local terms energy: -132.832953 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -245.296496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.296496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.296496 (E_RNA) where: Base-Base interactions energy: -119.252 where: short stacking energy: -66.575 Base-Backbone interact. energy: 1.504 local terms energy: -127.548402 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -1.174 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -169.339638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.339638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.339638 (E_RNA) where: Base-Base interactions energy: -67.717 where: short stacking energy: -30.700 Base-Backbone interact. energy: -0.673 local terms energy: -100.949784 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: 2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -661.441225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.441225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.441225 (E_RNA) where: Base-Base interactions energy: -456.409 where: short stacking energy: -188.744 Base-Backbone interact. energy: -0.381 local terms energy: -204.650696 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -688.921485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.921485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.921485 (E_RNA) where: Base-Base interactions energy: -478.218 where: short stacking energy: -186.417 Base-Backbone interact. energy: -0.099 local terms energy: -210.604050 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -62.470 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: 127 Temperature: 1.000000 Total energy: -630.841449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.841449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.841449 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -190.796 Base-Backbone interact. energy: -0.556 local terms energy: -188.831761 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -533.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.814811 (E_RNA) where: Base-Base interactions energy: -365.492 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.529 local terms energy: -167.794223 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -40.864 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: 127 Temperature: 1.100000 Total energy: -475.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.520571 (E_RNA) where: Base-Base interactions energy: -324.569 where: short stacking energy: -129.945 Base-Backbone interact. energy: -0.374 local terms energy: -150.577347 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -29.832 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -450.496289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.496289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.496289 (E_RNA) where: Base-Base interactions energy: -301.306 where: short stacking energy: -124.933 Base-Backbone interact. energy: -1.148 local terms energy: -148.041574 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -18.289 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: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -279.581587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.581587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.581587 (E_RNA) where: Base-Base interactions energy: -147.629 where: short stacking energy: -80.615 Base-Backbone interact. energy: -0.659 local terms energy: -131.293260 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -237.297001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.297001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.297001 (E_RNA) where: Base-Base interactions energy: -113.771 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.536 local terms energy: -122.990796 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -180.111322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.111322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.111322 (E_RNA) where: Base-Base interactions energy: -60.740 where: short stacking energy: -56.980 Base-Backbone interact. energy: -1.288 local terms energy: -118.084058 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -26.406 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: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -175.820224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.820224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.820224 (E_RNA) where: Base-Base interactions energy: -60.070 where: short stacking energy: -35.952 Base-Backbone interact. energy: -0.074 local terms energy: -115.675778 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: 3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -707.690233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.690233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.690233 (E_RNA) where: Base-Base interactions energy: -495.564 where: short stacking energy: -212.329 Base-Backbone interact. energy: -0.617 local terms energy: -211.509648 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -649.679355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.679355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.679355 (E_RNA) where: Base-Base interactions energy: -448.599 where: short stacking energy: -170.318 Base-Backbone interact. energy: 6.502 local terms energy: -207.582447 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -623.479121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.479121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.479121 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -182.773 Base-Backbone interact. energy: -1.215 local terms energy: -192.877187 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -553.395826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.395826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395826 (E_RNA) where: Base-Base interactions energy: -387.238 where: short stacking energy: -154.587 Base-Backbone interact. energy: -1.167 local terms energy: -164.990376 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -39.659 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -470.542451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.542451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.542451 (E_RNA) where: Base-Base interactions energy: -302.681 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.491 local terms energy: -167.370291 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -449.074837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.074837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.074837 (E_RNA) where: Base-Base interactions energy: -302.696 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.728 local terms energy: -145.650756 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -296.589115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.589115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.589115 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -75.470 Base-Backbone interact. energy: -0.819 local terms energy: -151.914138 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -281.309142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.309142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.309142 (E_RNA) where: Base-Base interactions energy: -141.353 where: short stacking energy: -65.611 Base-Backbone interact. energy: -1.006 local terms energy: -138.950582 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -186.925921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.925921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.925921 (E_RNA) where: Base-Base interactions energy: -67.594 where: short stacking energy: -56.993 Base-Backbone interact. energy: -1.132 local terms energy: -118.200017 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -6.189 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: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -167.473777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.473777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.473777 (E_RNA) where: Base-Base interactions energy: -62.548 where: short stacking energy: -52.135 Base-Backbone interact. energy: -0.738 local terms energy: -104.187326 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: 3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -710.235296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.235296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.235296 (E_RNA) where: Base-Base interactions energy: -492.281 where: short stacking energy: -209.918 Base-Backbone interact. energy: -0.073 local terms energy: -217.881389 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -66.772 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -656.462242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.462242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.462242 (E_RNA) where: Base-Base interactions energy: -459.895 where: short stacking energy: -179.860 Base-Backbone interact. energy: 6.482 local terms energy: -203.049002 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -617.182880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.182880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.182880 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -189.062 Base-Backbone interact. energy: -0.353 local terms energy: -191.573949 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -56.794 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -559.970992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.970992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.970992 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -158.390 Base-Backbone interact. energy: -1.366 local terms energy: -159.864703 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -40.834 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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -477.385909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.385909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.385909 (E_RNA) where: Base-Base interactions energy: -313.303 where: short stacking energy: -154.554 Base-Backbone interact. energy: -2.590 local terms energy: -161.492339 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -38.998 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -429.892380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.892380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.892380 (E_RNA) where: Base-Base interactions energy: -277.563 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.799 local terms energy: -151.530540 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -330.636685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.636685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.636685 (E_RNA) where: Base-Base interactions energy: -181.110 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.277 local terms energy: -149.249698 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -27.435 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -302.083759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.083759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.083759 (E_RNA) where: Base-Base interactions energy: -166.797 where: short stacking energy: -90.235 Base-Backbone interact. energy: 1.464 local terms energy: -136.751337 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -13.424 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -180.130726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.130726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.130726 (E_RNA) where: Base-Base interactions energy: -79.872 where: short stacking energy: -59.518 Base-Backbone interact. energy: 6.508 local terms energy: -106.765852 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -14.447 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: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -169.503362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.503362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.503362 (E_RNA) where: Base-Base interactions energy: -57.132 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.060 local terms energy: -112.310711 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -699.307251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.307251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.307251 (E_RNA) where: Base-Base interactions energy: -486.088 where: short stacking energy: -211.378 Base-Backbone interact. energy: -0.014 local terms energy: -213.205299 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -65.573 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: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -641.011296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.011296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.011296 (E_RNA) where: Base-Base interactions energy: -454.816 where: short stacking energy: -174.591 Base-Backbone interact. energy: -1.585 local terms energy: -184.610557 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -54.247 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -604.278216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278216 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.957 local terms energy: -179.232543 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -50.442 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: 130 Temperature: 1.050000 Total energy: -563.269737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.269737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269737 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.852 local terms energy: -179.319626 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -457.333010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.333010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.333010 (E_RNA) where: Base-Base interactions energy: -296.396 where: short stacking energy: -127.697 Base-Backbone interact. energy: -0.486 local terms energy: -160.451913 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -467.927422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.927422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.927422 (E_RNA) where: Base-Base interactions energy: -292.226 where: short stacking energy: -139.809 Base-Backbone interact. energy: 0.326 local terms energy: -176.026933 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -39.439 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -293.833806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.833806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.833806 (E_RNA) where: Base-Base interactions energy: -164.439 where: short stacking energy: -91.422 Base-Backbone interact. energy: 0.511 local terms energy: -129.906321 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -286.853231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.853231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.853231 (E_RNA) where: Base-Base interactions energy: -173.810 where: short stacking energy: -83.673 Base-Backbone interact. energy: -0.572 local terms energy: -112.470593 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -172.648793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.648793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.648793 (E_RNA) where: Base-Base interactions energy: -58.218 where: short stacking energy: -50.105 Base-Backbone interact. energy: -1.192 local terms energy: -113.238761 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: 5.357 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: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -164.957197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.957197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.957197 (E_RNA) where: Base-Base interactions energy: -66.666 where: short stacking energy: -55.833 Base-Backbone interact. energy: -0.530 local terms energy: -97.761116 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -703.968361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.968361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.968361 (E_RNA) where: Base-Base interactions energy: -499.427 where: short stacking energy: -203.106 Base-Backbone interact. energy: -0.004 local terms energy: -204.537324 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -67.191 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -617.504864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.504864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.504864 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -180.648 Base-Backbone interact. energy: -0.242 local terms energy: -184.004938 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -647.509103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.509103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.509103 (E_RNA) where: Base-Base interactions energy: -468.605 where: short stacking energy: -180.971 Base-Backbone interact. energy: 0.153 local terms energy: -179.057807 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -566.869391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869391 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -150.899 Base-Backbone interact. energy: -1.906 local terms energy: -180.263251 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -478.505741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.505741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.505741 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.094 local terms energy: -159.613287 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -467.986295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.986295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.986295 (E_RNA) where: Base-Base interactions energy: -303.884 where: short stacking energy: -129.748 Base-Backbone interact. energy: -0.449 local terms energy: -163.653524 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -298.377463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.377463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.377463 (E_RNA) where: Base-Base interactions energy: -162.568 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.420 local terms energy: -135.389472 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -285.339044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.339044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.339044 (E_RNA) where: Base-Base interactions energy: -163.419 where: short stacking energy: -86.765 Base-Backbone interact. energy: 0.805 local terms energy: -122.725760 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -159.496996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.496996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.496996 (E_RNA) where: Base-Base interactions energy: -46.752 where: short stacking energy: -46.728 Base-Backbone interact. energy: -0.735 local terms energy: -112.009697 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: 6.840 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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -222.760874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.760874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.760874 (E_RNA) where: Base-Base interactions energy: -117.443 where: short stacking energy: -64.414 Base-Backbone interact. energy: -0.351 local terms energy: -104.967264 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -714.309491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.309491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.309491 (E_RNA) where: Base-Base interactions energy: -497.166 where: short stacking energy: -217.853 Base-Backbone interact. energy: -0.011 local terms energy: -217.132677 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -67.133 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -642.870427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.870427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.870427 (E_RNA) where: Base-Base interactions energy: -449.816 where: short stacking energy: -194.376 Base-Backbone interact. energy: -0.907 local terms energy: -192.147252 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -58.233 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -643.875303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.875303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.875303 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -176.335 Base-Backbone interact. energy: 2.374 local terms energy: -202.300418 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -557.757557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.757557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757557 (E_RNA) where: Base-Base interactions energy: -390.048 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.955 local terms energy: -166.754736 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -42.984 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -487.018520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.018520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.018520 (E_RNA) where: Base-Base interactions energy: -316.683 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.297 local terms energy: -170.038347 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -446.874327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.874327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.874327 (E_RNA) where: Base-Base interactions energy: -288.030 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.554 local terms energy: -158.290397 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -32.150 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -318.059621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.059621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.059621 (E_RNA) where: Base-Base interactions energy: -176.470 where: short stacking energy: -109.011 Base-Backbone interact. energy: -0.185 local terms energy: -141.405011 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -13.489 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: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -247.121295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.121295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.121295 (E_RNA) where: Base-Base interactions energy: -125.508 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.375 local terms energy: -121.238740 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -287.757698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.757698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.757698 (E_RNA) where: Base-Base interactions energy: -150.749 where: short stacking energy: -88.723 Base-Backbone interact. energy: -0.129 local terms energy: -136.880151 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -178.353616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.353616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.353616 (E_RNA) where: Base-Base interactions energy: -69.882 where: short stacking energy: -66.035 Base-Backbone interact. energy: 0.025 local terms energy: -108.495903 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -3.562 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -719.979118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.979118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.979118 (E_RNA) where: Base-Base interactions energy: -495.512 where: short stacking energy: -216.099 Base-Backbone interact. energy: -0.050 local terms energy: -224.417455 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -68.546 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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -657.231761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.231761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.231761 (E_RNA) where: Base-Base interactions energy: -466.388 where: short stacking energy: -177.142 Base-Backbone interact. energy: -1.062 local terms energy: -189.781894 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -625.338679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.338679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.338679 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -188.911 Base-Backbone interact. energy: -0.223 local terms energy: -196.841512 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -57.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -564.231059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.231059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.231059 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.558 local terms energy: -165.032073 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -498.471752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.471752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.471752 (E_RNA) where: Base-Base interactions energy: -322.947 where: short stacking energy: -153.747 Base-Backbone interact. energy: 2.468 local terms energy: -177.992792 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -43.446 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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -431.444258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.444258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.444258 (E_RNA) where: Base-Base interactions energy: -270.374 where: short stacking energy: -121.201 Base-Backbone interact. energy: 0.698 local terms energy: -161.768962 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -22.863 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: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -300.645152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.645152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.645152 (E_RNA) where: Base-Base interactions energy: -178.280 where: short stacking energy: -96.300 Base-Backbone interact. energy: -1.556 local terms energy: -120.808760 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -9.261 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -297.963005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.963005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.963005 (E_RNA) where: Base-Base interactions energy: -160.993 where: short stacking energy: -78.203 Base-Backbone interact. energy: 0.378 local terms energy: -137.348712 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -19.847 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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -218.083279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.083279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.083279 (E_RNA) where: Base-Base interactions energy: -102.221 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.846 local terms energy: -115.016808 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -1.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -169.149348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.149348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.149348 (E_RNA) where: Base-Base interactions energy: -62.275 where: short stacking energy: -49.141 Base-Backbone interact. energy: -0.460 local terms energy: -106.414954 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -710.002562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.002562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.002562 (E_RNA) where: Base-Base interactions energy: -498.991 where: short stacking energy: -192.444 Base-Backbone interact. energy: -0.111 local terms energy: -210.900315 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -650.339859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.339859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.339859 (E_RNA) where: Base-Base interactions energy: -447.802 where: short stacking energy: -180.570 Base-Backbone interact. energy: -1.675 local terms energy: -200.862926 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -54.829 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -609.844937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.844937 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -177.628 Base-Backbone interact. energy: -0.402 local terms energy: -180.548321 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.668 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -530.454897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.454897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.454897 (E_RNA) where: Base-Base interactions energy: -357.348 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.876 local terms energy: -172.231077 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -507.151006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.151006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.151006 (E_RNA) where: Base-Base interactions energy: -345.383 where: short stacking energy: -135.975 Base-Backbone interact. energy: -0.694 local terms energy: -161.073722 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -392.960505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.960505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.960505 (E_RNA) where: Base-Base interactions energy: -252.347 where: short stacking energy: -112.102 Base-Backbone interact. energy: 1.732 local terms energy: -142.345396 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -305.958218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.958218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.958218 (E_RNA) where: Base-Base interactions energy: -168.511 where: short stacking energy: -94.933 Base-Backbone interact. energy: -0.895 local terms energy: -136.551386 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -294.789164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.789164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.789164 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.695 local terms energy: -130.573561 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -186.429310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.429310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.429310 (E_RNA) where: Base-Base interactions energy: -67.989 where: short stacking energy: -42.509 Base-Backbone interact. energy: -0.069 local terms energy: -118.371624 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -189.579917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.579917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.579917 (E_RNA) where: Base-Base interactions energy: -68.129 where: short stacking energy: -44.522 Base-Backbone interact. energy: -0.616 local terms energy: -120.835053 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -708.711788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.711788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.711788 (E_RNA) where: Base-Base interactions energy: -496.132 where: short stacking energy: -217.175 Base-Backbone interact. energy: -0.044 local terms energy: -212.535785 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -654.378627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.378627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.378627 (E_RNA) where: Base-Base interactions energy: -463.121 where: short stacking energy: -180.199 Base-Backbone interact. energy: 0.516 local terms energy: -191.773839 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -55.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -618.396027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.396027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.396027 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -176.068 Base-Backbone interact. energy: -1.061 local terms energy: -200.919709 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -577.483002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483002 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -155.650 Base-Backbone interact. energy: -1.692 local terms energy: -177.719634 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -502.769220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.769220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.769220 (E_RNA) where: Base-Base interactions energy: -326.140 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.228 local terms energy: -176.400299 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -440.892502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.892502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.892502 (E_RNA) where: Base-Base interactions energy: -292.751 where: short stacking energy: -127.044 Base-Backbone interact. energy: 0.529 local terms energy: -148.669894 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -26.357 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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -328.947325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.947325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.947325 (E_RNA) where: Base-Base interactions energy: -181.821 where: short stacking energy: -100.481 Base-Backbone interact. energy: -0.706 local terms energy: -146.420891 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -291.236891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.236891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.236891 (E_RNA) where: Base-Base interactions energy: -162.218 where: short stacking energy: -98.516 Base-Backbone interact. energy: -1.545 local terms energy: -127.474183 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -196.775449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.775449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.775449 (E_RNA) where: Base-Base interactions energy: -87.394 where: short stacking energy: -59.477 Base-Backbone interact. energy: -0.994 local terms energy: -108.387486 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -3.377 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: 135 Temperature: 1.350000 Total energy: -166.910080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.910080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.910080 (E_RNA) where: Base-Base interactions energy: -57.490 where: short stacking energy: -48.228 Base-Backbone interact. energy: 0.334 local terms energy: -109.754674 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: 7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -704.277993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.277993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.277993 (E_RNA) where: Base-Base interactions energy: -499.006 where: short stacking energy: -210.829 Base-Backbone interact. energy: -0.002 local terms energy: -205.269440 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -655.587227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.587227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.587227 (E_RNA) where: Base-Base interactions energy: -471.699 where: short stacking energy: -194.184 Base-Backbone interact. energy: 5.997 local terms energy: -189.885355 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -593.342641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342641 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -176.203 Base-Backbone interact. energy: 1.882 local terms energy: -178.594285 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -45.738 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -604.458310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458310 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.386 local terms energy: -176.590419 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -534.535303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.535303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.535303 (E_RNA) where: Base-Base interactions energy: -350.187 where: short stacking energy: -149.944 Base-Backbone interact. energy: -1.253 local terms energy: -183.095335 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -51.567 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -435.142793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.142793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.142793 (E_RNA) where: Base-Base interactions energy: -287.452 where: short stacking energy: -122.731 Base-Backbone interact. energy: 1.376 local terms energy: -149.066142 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -31.879 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: 136 Temperature: 1.200000 Total energy: -327.938657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.938657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.938657 (E_RNA) where: Base-Base interactions energy: -181.801 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.312 local terms energy: -145.825415 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -319.270298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.270298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.270298 (E_RNA) where: Base-Base interactions energy: -201.885 where: short stacking energy: -86.271 Base-Backbone interact. energy: -0.428 local terms energy: -116.957766 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -176.891204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.891204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.891204 (E_RNA) where: Base-Base interactions energy: -57.707 where: short stacking energy: -46.536 Base-Backbone interact. energy: 0.105 local terms energy: -119.288566 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: 5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -163.963604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.963604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.963604 (E_RNA) where: Base-Base interactions energy: -61.129 where: short stacking energy: -50.490 Base-Backbone interact. energy: 0.226 local terms energy: -103.060720 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -705.894722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.894722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.894722 (E_RNA) where: Base-Base interactions energy: -485.190 where: short stacking energy: -200.482 Base-Backbone interact. energy: -1.632 local terms energy: -219.072666 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -64.376 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -649.098903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.098903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.098903 (E_RNA) where: Base-Base interactions energy: -457.081 where: short stacking energy: -178.248 Base-Backbone interact. energy: 1.142 local terms energy: -193.159708 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -601.611667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.611667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611667 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -189.220 Base-Backbone interact. energy: -0.756 local terms energy: -180.894532 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -49.184 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: 137 Temperature: 1.050000 Total energy: -556.010604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.010604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.010604 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.086 local terms energy: -204.283024 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -589.847078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.847078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847078 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -161.838 Base-Backbone interact. energy: -1.017 local terms energy: -156.966201 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -439.925613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.925613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.925613 (E_RNA) where: Base-Base interactions energy: -277.030 where: short stacking energy: -119.331 Base-Backbone interact. energy: -1.401 local terms energy: -161.494774 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -326.453063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.453063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.453063 (E_RNA) where: Base-Base interactions energy: -175.011 where: short stacking energy: -89.170 Base-Backbone interact. energy: -0.794 local terms energy: -150.647971 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -310.557478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.557478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.557478 (E_RNA) where: Base-Base interactions energy: -185.076 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.399 local terms energy: -125.082119 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -18.045 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -175.692273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.692273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.692273 (E_RNA) where: Base-Base interactions energy: -65.726 where: short stacking energy: -41.805 Base-Backbone interact. energy: -0.144 local terms energy: -109.823004 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: 8.665 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -177.849197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.849197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.849197 (E_RNA) where: Base-Base interactions energy: -70.120 where: short stacking energy: -51.618 Base-Backbone interact. energy: -0.984 local terms energy: -106.744732 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: 12.335 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -711.504956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.504956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.504956 (E_RNA) where: Base-Base interactions energy: -498.615 where: short stacking energy: -200.077 Base-Backbone interact. energy: -0.059 local terms energy: -212.831183 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -68.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -664.916190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.916190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.916190 (E_RNA) where: Base-Base interactions energy: -462.701 where: short stacking energy: -179.224 Base-Backbone interact. energy: 0.598 local terms energy: -202.813149 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -593.224294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.224294 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -154.854 Base-Backbone interact. energy: 2.163 local terms energy: -174.606036 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -544.387652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.387652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387652 (E_RNA) where: Base-Base interactions energy: -363.193 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.250 local terms energy: -180.944335 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -46.561 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -570.852947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852947 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -161.497 Base-Backbone interact. energy: -1.274 local terms energy: -176.478253 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -45.514 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -451.350770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.350770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.350770 (E_RNA) where: Base-Base interactions energy: -293.209 where: short stacking energy: -128.885 Base-Backbone interact. energy: -1.029 local terms energy: -157.113161 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -328.139690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.139690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.139690 (E_RNA) where: Base-Base interactions energy: -176.821 where: short stacking energy: -107.009 Base-Backbone interact. energy: -0.264 local terms energy: -151.055173 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -24.867 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -300.626202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.626202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.626202 (E_RNA) where: Base-Base interactions energy: -170.100 where: short stacking energy: -87.564 Base-Backbone interact. energy: -0.895 local terms energy: -129.631248 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.290 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -182.415506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.415506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.415506 (E_RNA) where: Base-Base interactions energy: -81.009 where: short stacking energy: -65.744 Base-Backbone interact. energy: 1.370 local terms energy: -102.776087 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -3.078 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: 138 Temperature: 1.350000 Total energy: -188.001803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.001803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.001803 (E_RNA) where: Base-Base interactions energy: -82.937 where: short stacking energy: -68.085 Base-Backbone interact. energy: -0.164 local terms energy: -104.900288 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -7.198 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -721.420028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.420028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.420028 (E_RNA) where: Base-Base interactions energy: -508.762 where: short stacking energy: -212.673 Base-Backbone interact. energy: -0.958 local terms energy: -211.699995 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -64.792 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -657.879318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.879318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.879318 (E_RNA) where: Base-Base interactions energy: -471.416 where: short stacking energy: -193.429 Base-Backbone interact. energy: -0.265 local terms energy: -186.197633 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -610.556754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.556754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.556754 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -163.077 Base-Backbone interact. energy: -1.043 local terms energy: -190.532259 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -590.545875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.545875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.545875 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -172.068 Base-Backbone interact. energy: 1.544 local terms energy: -187.798337 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -547.358856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.358856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.358856 (E_RNA) where: Base-Base interactions energy: -367.642 where: short stacking energy: -159.029 Base-Backbone interact. energy: -1.554 local terms energy: -178.162962 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -46.493 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: 139 Temperature: 1.150000 Total energy: -386.868454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.868454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.868454 (E_RNA) where: Base-Base interactions energy: -254.342 where: short stacking energy: -102.082 Base-Backbone interact. energy: 3.192 local terms energy: -135.718836 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -320.835000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.835000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.835000 (E_RNA) where: Base-Base interactions energy: -181.797 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.662 local terms energy: -138.375708 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -18.729 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: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -275.318286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.318286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.318286 (E_RNA) where: Base-Base interactions energy: -164.116 where: short stacking energy: -94.840 Base-Backbone interact. energy: 3.659 local terms energy: -114.861566 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -180.290853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.290853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.290853 (E_RNA) where: Base-Base interactions energy: -72.730 where: short stacking energy: -72.592 Base-Backbone interact. energy: 0.084 local terms energy: -107.644892 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -3.099 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -166.222706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.222706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.222706 (E_RNA) where: Base-Base interactions energy: -58.083 where: short stacking energy: -54.923 Base-Backbone interact. energy: 0.453 local terms energy: -108.592166 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -711.943312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.943312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.943312 (E_RNA) where: Base-Base interactions energy: -497.518 where: short stacking energy: -215.752 Base-Backbone interact. energy: -0.014 local terms energy: -214.410609 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -653.331962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.331962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.331962 (E_RNA) where: Base-Base interactions energy: -464.502 where: short stacking energy: -181.853 Base-Backbone interact. energy: 0.220 local terms energy: -189.049316 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -52.530 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: 140 Temperature: 1.000000 Total energy: -604.724893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.724893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.724893 (E_RNA) where: Base-Base interactions energy: -410.003 where: short stacking energy: -174.969 Base-Backbone interact. energy: 0.121 local terms energy: -194.842314 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -600.372746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.372746 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -172.147 Base-Backbone interact. energy: -1.654 local terms energy: -184.345480 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -46.929 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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -533.993305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.993305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.993305 (E_RNA) where: Base-Base interactions energy: -345.132 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.312 local terms energy: -188.549673 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -395.208179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.208179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.208179 (E_RNA) where: Base-Base interactions energy: -242.023 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.706 local terms energy: -152.478430 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -28.148 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -288.959395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.959395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.959395 (E_RNA) where: Base-Base interactions energy: -159.472 where: short stacking energy: -93.084 Base-Backbone interact. energy: -1.426 local terms energy: -128.061491 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -306.787999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.787999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.787999 (E_RNA) where: Base-Base interactions energy: -183.014 where: short stacking energy: -101.699 Base-Backbone interact. energy: 3.877 local terms energy: -127.651670 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -179.802223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.802223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.802223 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -54.742 Base-Backbone interact. energy: -0.525 local terms energy: -124.072644 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -182.838302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.838302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.838302 (E_RNA) where: Base-Base interactions energy: -74.541 where: short stacking energy: -56.994 Base-Backbone interact. energy: -0.187 local terms energy: -108.109741 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: 3.547 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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -702.229213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.229213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.229213 (E_RNA) where: Base-Base interactions energy: -492.693 where: short stacking energy: -216.072 Base-Backbone interact. energy: -0.034 local terms energy: -209.502487 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -644.702015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.702015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.702015 (E_RNA) where: Base-Base interactions energy: -449.175 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.650 local terms energy: -194.877042 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -611.057369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.057369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.057369 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -182.476 Base-Backbone interact. energy: 1.848 local terms energy: -193.971619 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -604.230126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.230126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230126 (E_RNA) where: Base-Base interactions energy: -417.035 where: short stacking energy: -165.025 Base-Backbone interact. energy: 1.284 local terms energy: -188.478582 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -42.184 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: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -530.836464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.836464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.836464 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.531 local terms energy: -169.172183 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -382.973729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.973729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.973729 (E_RNA) where: Base-Base interactions energy: -239.021 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.561 local terms energy: -143.391966 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -345.376202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.376202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.376202 (E_RNA) where: Base-Base interactions energy: -212.721 where: short stacking energy: -101.961 Base-Backbone interact. energy: 3.244 local terms energy: -135.898610 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.472 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -333.157417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.157417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.157417 (E_RNA) where: Base-Base interactions energy: -198.827 where: short stacking energy: -106.294 Base-Backbone interact. energy: -1.102 local terms energy: -133.228206 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -12.660 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: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -169.604944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.604944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.604944 (E_RNA) where: Base-Base interactions energy: -62.205 where: short stacking energy: -44.264 Base-Backbone interact. energy: 0.192 local terms energy: -107.591994 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: 9.966 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: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -170.752445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.752445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.752445 (E_RNA) where: Base-Base interactions energy: -67.210 where: short stacking energy: -64.974 Base-Backbone interact. energy: 1.177 local terms energy: -104.720087 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -708.872311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.872311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.872311 (E_RNA) where: Base-Base interactions energy: -493.434 where: short stacking energy: -211.269 Base-Backbone interact. energy: -0.087 local terms energy: -215.351926 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -64.644 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -654.431015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.431015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.431015 (E_RNA) where: Base-Base interactions energy: -460.596 where: short stacking energy: -174.783 Base-Backbone interact. energy: -1.176 local terms energy: -192.658797 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -639.028464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.028464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.028464 (E_RNA) where: Base-Base interactions energy: -456.306 where: short stacking energy: -180.758 Base-Backbone interact. energy: -0.625 local terms energy: -182.097517 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.143 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -577.224891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.224891 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -162.557 Base-Backbone interact. energy: -1.620 local terms energy: -180.195045 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -43.583 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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -532.838891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.838891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.838891 (E_RNA) where: Base-Base interactions energy: -361.358 where: short stacking energy: -140.122 Base-Backbone interact. energy: -0.167 local terms energy: -171.314076 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -44.648 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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -383.063899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.063899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.063899 (E_RNA) where: Base-Base interactions energy: -227.743 where: short stacking energy: -98.266 Base-Backbone interact. energy: -1.150 local terms energy: -154.170679 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -360.090210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.090210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.090210 (E_RNA) where: Base-Base interactions energy: -219.937 where: short stacking energy: -121.887 Base-Backbone interact. energy: -0.292 local terms energy: -139.861368 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -294.999065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.999065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.999065 (E_RNA) where: Base-Base interactions energy: -154.171 where: short stacking energy: -96.596 Base-Backbone interact. energy: -1.436 local terms energy: -139.392048 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -23.015 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: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -164.258248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.258248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.258248 (E_RNA) where: Base-Base interactions energy: -47.157 where: short stacking energy: -45.228 Base-Backbone interact. energy: -1.543 local terms energy: -115.558443 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: 6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -158.348066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.348066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.348066 (E_RNA) where: Base-Base interactions energy: -49.502 where: short stacking energy: -42.603 Base-Backbone interact. energy: 0.341 local terms energy: -109.187417 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: 6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -701.346763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.346763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.346763 (E_RNA) where: Base-Base interactions energy: -489.162 where: short stacking energy: -206.074 Base-Backbone interact. energy: -0.004 local terms energy: -212.180862 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -63.806 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -654.112922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.112922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.112922 (E_RNA) where: Base-Base interactions energy: -453.062 where: short stacking energy: -184.383 Base-Backbone interact. energy: 2.350 local terms energy: -203.401273 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -54.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -653.011686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.011686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.011686 (E_RNA) where: Base-Base interactions energy: -459.778 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.076 local terms energy: -193.157954 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -46.369 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: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -573.671685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.671685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.671685 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -172.059 Base-Backbone interact. energy: 0.389 local terms energy: -170.739656 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -49.585 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: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -497.866534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.866534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.866534 (E_RNA) where: Base-Base interactions energy: -327.353 where: short stacking energy: -135.054 Base-Backbone interact. energy: -0.924 local terms energy: -169.588926 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -42.270 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -388.843356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.843356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.843356 (E_RNA) where: Base-Base interactions energy: -231.164 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.217 local terms energy: -157.462236 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -377.027103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.027103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.027103 (E_RNA) where: Base-Base interactions energy: -242.058 where: short stacking energy: -119.471 Base-Backbone interact. energy: -0.341 local terms energy: -134.628617 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -263.714780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.714780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.714780 (E_RNA) where: Base-Base interactions energy: -125.864 where: short stacking energy: -62.126 Base-Backbone interact. energy: -1.838 local terms energy: -136.013069 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -226.029563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.029563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.029563 (E_RNA) where: Base-Base interactions energy: -107.198 where: short stacking energy: -62.276 Base-Backbone interact. energy: -3.288 local terms energy: -115.543044 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -175.099545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.099545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.099545 (E_RNA) where: Base-Base interactions energy: -69.858 where: short stacking energy: -57.648 Base-Backbone interact. energy: 3.218 local terms energy: -108.459449 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -702.535459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.535459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.535459 (E_RNA) where: Base-Base interactions energy: -502.926 where: short stacking energy: -202.470 Base-Backbone interact. energy: -0.052 local terms energy: -199.557179 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -647.792495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.792495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.792495 (E_RNA) where: Base-Base interactions energy: -446.084 where: short stacking energy: -171.594 Base-Backbone interact. energy: 0.391 local terms energy: -202.099515 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -55.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -646.157099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.157099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.157099 (E_RNA) where: Base-Base interactions energy: -465.784 where: short stacking energy: -190.896 Base-Backbone interact. energy: -0.515 local terms energy: -179.857879 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.479 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -587.159431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159431 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -177.312 Base-Backbone interact. energy: -0.169 local terms energy: -171.309622 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -501.142318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.142318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.142318 (E_RNA) where: Base-Base interactions energy: -317.447 where: short stacking energy: -150.489 Base-Backbone interact. energy: -2.110 local terms energy: -181.585677 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -368.177655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.177655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.177655 (E_RNA) where: Base-Base interactions energy: -238.666 where: short stacking energy: -99.693 Base-Backbone interact. energy: -1.134 local terms energy: -128.378023 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -376.880815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.880815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.880815 (E_RNA) where: Base-Base interactions energy: -219.762 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.523 local terms energy: -156.596117 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -19.270 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -299.044520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.044520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.044520 (E_RNA) where: Base-Base interactions energy: -160.457 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.475 local terms energy: -138.112811 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -219.464031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.464031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.464031 (E_RNA) where: Base-Base interactions energy: -110.836 where: short stacking energy: -66.455 Base-Backbone interact. energy: -0.708 local terms energy: -107.920260 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: 0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -168.134509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.134509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.134509 (E_RNA) where: Base-Base interactions energy: -66.840 where: short stacking energy: -56.370 Base-Backbone interact. energy: -1.002 local terms energy: -100.291716 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: 8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -714.668023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.668023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.668023 (E_RNA) where: Base-Base interactions energy: -505.476 where: short stacking energy: -209.055 Base-Backbone interact. energy: -0.182 local terms energy: -209.010452 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -653.965547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.965547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.965547 (E_RNA) where: Base-Base interactions energy: -469.230 where: short stacking energy: -186.796 Base-Backbone interact. energy: 0.388 local terms energy: -185.124394 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -44.344 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: 145 Temperature: 1.000000 Total energy: -655.647999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.647999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.647999 (E_RNA) where: Base-Base interactions energy: -467.617 where: short stacking energy: -181.268 Base-Backbone interact. energy: -1.367 local terms energy: -186.663493 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -612.369883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.369883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.369883 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -184.356 Base-Backbone interact. energy: -0.434 local terms energy: -199.411156 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -55.051 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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -495.641970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.641970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.641970 (E_RNA) where: Base-Base interactions energy: -321.212 where: short stacking energy: -134.673 Base-Backbone interact. energy: 1.014 local terms energy: -175.444557 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -387.314323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.314323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.314323 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.695 local terms energy: -144.677841 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -354.465616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.465616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.465616 (E_RNA) where: Base-Base interactions energy: -232.189 where: short stacking energy: -104.916 Base-Backbone interact. energy: -0.417 local terms energy: -121.859135 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -13.828 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: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -346.388173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.388173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.388173 (E_RNA) where: Base-Base interactions energy: -201.228 where: short stacking energy: -100.154 Base-Backbone interact. energy: -1.136 local terms energy: -144.023499 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -198.213500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.213500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.213500 (E_RNA) where: Base-Base interactions energy: -85.821 where: short stacking energy: -62.258 Base-Backbone interact. energy: -0.923 local terms energy: -111.469453 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -155.797027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.797027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.797027 (E_RNA) where: Base-Base interactions energy: -48.351 where: short stacking energy: -48.129 Base-Backbone interact. energy: -0.904 local terms energy: -106.542290 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: 7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -694.272446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.272446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.272446 (E_RNA) where: Base-Base interactions energy: -486.659 where: short stacking energy: -201.545 Base-Backbone interact. energy: -0.454 local terms energy: -207.159774 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -58.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -656.252799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.252799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.252799 (E_RNA) where: Base-Base interactions energy: -456.159 where: short stacking energy: -185.429 Base-Backbone interact. energy: -0.861 local terms energy: -199.232817 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -60.252 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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -655.271966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.271966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.271966 (E_RNA) where: Base-Base interactions energy: -471.429 where: short stacking energy: -177.154 Base-Backbone interact. energy: -0.516 local terms energy: -183.327533 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -603.161033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.161033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.161033 (E_RNA) where: Base-Base interactions energy: -415.607 where: short stacking energy: -178.283 Base-Backbone interact. energy: -0.512 local terms energy: -187.042292 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -531.878188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.878188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878188 (E_RNA) where: Base-Base interactions energy: -358.297 where: short stacking energy: -149.693 Base-Backbone interact. energy: -1.575 local terms energy: -172.006424 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -415.241134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.241134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.241134 (E_RNA) where: Base-Base interactions energy: -267.896 where: short stacking energy: -130.396 Base-Backbone interact. energy: -0.174 local terms energy: -147.171279 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -343.105812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.105812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.105812 (E_RNA) where: Base-Base interactions energy: -201.474 where: short stacking energy: -93.033 Base-Backbone interact. energy: -0.965 local terms energy: -140.666990 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -22.972 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -334.749590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.749590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.749590 (E_RNA) where: Base-Base interactions energy: -181.616 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.570 local terms energy: -152.563887 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -25.148 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: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -175.902197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.902197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.902197 (E_RNA) where: Base-Base interactions energy: -68.348 where: short stacking energy: -43.376 Base-Backbone interact. energy: 4.897 local terms energy: -112.451463 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: 4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -209.342948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.342948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.342948 (E_RNA) where: Base-Base interactions energy: -103.738 where: short stacking energy: -54.650 Base-Backbone interact. energy: -0.332 local terms energy: -105.272947 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -3.436 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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -700.453527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.453527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.453527 (E_RNA) where: Base-Base interactions energy: -496.651 where: short stacking energy: -200.296 Base-Backbone interact. energy: 0.264 local terms energy: -204.066850 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -669.647394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.647394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.647394 (E_RNA) where: Base-Base interactions energy: -479.169 where: short stacking energy: -180.565 Base-Backbone interact. energy: -0.013 local terms energy: -190.465359 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -54.315 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -666.259222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.259222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.259222 (E_RNA) where: Base-Base interactions energy: -465.364 where: short stacking energy: -196.996 Base-Backbone interact. energy: -4.696 local terms energy: -196.199102 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -58.354 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: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -576.659179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659179 (E_RNA) where: Base-Base interactions energy: -400.938 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.286 local terms energy: -175.435175 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -54.252 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -532.813670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.813670 (E_RNA) where: Base-Base interactions energy: -365.590 where: short stacking energy: -169.561 Base-Backbone interact. energy: 0.467 local terms energy: -167.690820 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -469.658792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.658792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.658792 (E_RNA) where: Base-Base interactions energy: -297.440 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.232 local terms energy: -171.987033 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -38.010 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -372.801174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.801174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.801174 (E_RNA) where: Base-Base interactions energy: -230.447 where: short stacking energy: -97.266 Base-Backbone interact. energy: -0.587 local terms energy: -141.766861 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -18.330 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -321.615915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.615915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.615915 (E_RNA) where: Base-Base interactions energy: -194.491 where: short stacking energy: -98.576 Base-Backbone interact. energy: -1.917 local terms energy: -125.207537 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -17.724 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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -182.531584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.531584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.531584 (E_RNA) where: Base-Base interactions energy: -64.846 where: short stacking energy: -40.047 Base-Backbone interact. energy: -0.009 local terms energy: -117.676191 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -255.042133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.042133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.042133 (E_RNA) where: Base-Base interactions energy: -139.469 where: short stacking energy: -78.838 Base-Backbone interact. energy: 2.127 local terms energy: -117.699710 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -696.820306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.820306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.820306 (E_RNA) where: Base-Base interactions energy: -483.246 where: short stacking energy: -198.513 Base-Backbone interact. energy: -0.026 local terms energy: -213.549073 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -656.187270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.187270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.187270 (E_RNA) where: Base-Base interactions energy: -449.747 where: short stacking energy: -182.985 Base-Backbone interact. energy: -0.638 local terms energy: -205.801733 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -635.483392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.483392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.483392 (E_RNA) where: Base-Base interactions energy: -459.295 where: short stacking energy: -173.236 Base-Backbone interact. energy: 4.144 local terms energy: -180.333017 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -588.922004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.922004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922004 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.228 local terms energy: -182.723848 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -550.206249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206249 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.806 local terms energy: -176.440711 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -466.244898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.244898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.244898 (E_RNA) where: Base-Base interactions energy: -315.089 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.309 local terms energy: -150.846346 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -317.932100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.932100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.932100 (E_RNA) where: Base-Base interactions energy: -204.615 where: short stacking energy: -106.030 Base-Backbone interact. energy: 0.450 local terms energy: -113.766248 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -350.370701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.370701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.370701 (E_RNA) where: Base-Base interactions energy: -211.896 where: short stacking energy: -94.969 Base-Backbone interact. energy: -0.973 local terms energy: -137.501701 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -16.695 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: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -265.631259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.631259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.631259 (E_RNA) where: Base-Base interactions energy: -139.340 where: short stacking energy: -69.017 Base-Backbone interact. energy: -0.281 local terms energy: -126.009666 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -170.259807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.259807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.259807 (E_RNA) where: Base-Base interactions energy: -69.510 where: short stacking energy: -52.577 Base-Backbone interact. energy: -0.757 local terms energy: -99.993525 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -19.024 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -693.870901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.870901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.870901 (E_RNA) where: Base-Base interactions energy: -478.605 where: short stacking energy: -192.539 Base-Backbone interact. energy: 0.670 local terms energy: -215.936458 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -653.222462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.222462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.222462 (E_RNA) where: Base-Base interactions energy: -478.965 where: short stacking energy: -183.637 Base-Backbone interact. energy: 0.127 local terms energy: -174.384292 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -636.073125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.073125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.073125 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -167.710 Base-Backbone interact. energy: 0.616 local terms energy: -201.321660 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -578.692487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692487 (E_RNA) where: Base-Base interactions energy: -395.545 where: short stacking energy: -174.278 Base-Backbone interact. energy: -0.236 local terms energy: -182.911251 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.962 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -547.505325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.505325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.505325 (E_RNA) where: Base-Base interactions energy: -366.238 where: short stacking energy: -162.074 Base-Backbone interact. energy: -1.262 local terms energy: -180.005367 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -45.724 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: 149 Temperature: 1.150000 Total energy: -425.677641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.677641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.677641 (E_RNA) where: Base-Base interactions energy: -269.888 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.370 local terms energy: -155.419669 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -326.656324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.656324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.656324 (E_RNA) where: Base-Base interactions energy: -198.613 where: short stacking energy: -95.345 Base-Backbone interact. energy: -1.951 local terms energy: -126.092397 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -17.057 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: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -261.545768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.545768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.545768 (E_RNA) where: Base-Base interactions energy: -132.916 where: short stacking energy: -75.555 Base-Backbone interact. energy: -0.571 local terms energy: -128.058867 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -259.276332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.276332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.276332 (E_RNA) where: Base-Base interactions energy: -138.881 where: short stacking energy: -72.575 Base-Backbone interact. energy: -0.512 local terms energy: -119.883920 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -156.133879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.133879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.133879 (E_RNA) where: Base-Base interactions energy: -63.008 where: short stacking energy: -45.226 Base-Backbone interact. energy: -0.646 local terms energy: -92.480073 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: 0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -706.347779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.347779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.347779 (E_RNA) where: Base-Base interactions energy: -492.886 where: short stacking energy: -203.716 Base-Backbone interact. energy: -0.003 local terms energy: -213.459209 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -63.766 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -651.347396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.347396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.347396 (E_RNA) where: Base-Base interactions energy: -460.708 where: short stacking energy: -176.708 Base-Backbone interact. energy: 0.023 local terms energy: -190.662416 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -48.469 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: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -638.123911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.123911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.123911 (E_RNA) where: Base-Base interactions energy: -445.560 where: short stacking energy: -176.125 Base-Backbone interact. energy: -0.958 local terms energy: -191.606567 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -47.276 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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -582.683362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683362 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -175.147 Base-Backbone interact. energy: -0.161 local terms energy: -187.296749 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -555.574377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.574377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574377 (E_RNA) where: Base-Base interactions energy: -364.801 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.121 local terms energy: -190.651709 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -436.250833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.250833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.250833 (E_RNA) where: Base-Base interactions energy: -284.645 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.073 local terms energy: -151.532789 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -334.371885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.371885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.371885 (E_RNA) where: Base-Base interactions energy: -202.261 where: short stacking energy: -99.051 Base-Backbone interact. energy: 0.262 local terms energy: -132.372613 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -294.569585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.569585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.569585 (E_RNA) where: Base-Base interactions energy: -162.558 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.782 local terms energy: -131.229400 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -268.812086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.812086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.812086 (E_RNA) where: Base-Base interactions energy: -149.501 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.529 local terms energy: -118.782054 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -8.639 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: 150 Temperature: 1.350000 Total energy: -186.221611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.221611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.221611 (E_RNA) where: Base-Base interactions energy: -65.853 where: short stacking energy: -57.376 Base-Backbone interact. energy: 1.039 local terms energy: -121.407412 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.929 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -695.906812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.906812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.906812 (E_RNA) where: Base-Base interactions energy: -488.087 where: short stacking energy: -204.545 Base-Backbone interact. energy: 0.372 local terms energy: -208.190964 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -648.314010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.314010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.314010 (E_RNA) where: Base-Base interactions energy: -469.242 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.236 local terms energy: -178.836383 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -51.080 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: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -622.090203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.090203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.090203 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -163.178 Base-Backbone interact. energy: 0.285 local terms energy: -186.257283 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -606.010034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.010034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010034 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.123 local terms energy: -208.549116 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -508.798233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.798233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.798233 (E_RNA) where: Base-Base interactions energy: -345.791 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.417 local terms energy: -162.590697 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -489.553430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.553430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.553430 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.280 local terms energy: -164.674320 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -319.118242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.118242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.118242 (E_RNA) where: Base-Base interactions energy: -176.100 where: short stacking energy: -94.153 Base-Backbone interact. energy: -2.552 local terms energy: -140.466223 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -272.714880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.714880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.714880 (E_RNA) where: Base-Base interactions energy: -152.075 where: short stacking energy: -88.434 Base-Backbone interact. energy: -1.073 local terms energy: -119.566492 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -9.778 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: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -264.056557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.056557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.056557 (E_RNA) where: Base-Base interactions energy: -146.843 where: short stacking energy: -85.508 Base-Backbone interact. energy: -0.219 local terms energy: -116.994418 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -170.519342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.519342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.519342 (E_RNA) where: Base-Base interactions energy: -57.948 where: short stacking energy: -54.998 Base-Backbone interact. energy: -1.925 local terms energy: -110.646418 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: 0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -709.317744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.317744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.317744 (E_RNA) where: Base-Base interactions energy: -487.168 where: short stacking energy: -213.358 Base-Backbone interact. energy: -0.328 local terms energy: -221.821556 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -664.902382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.902382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.902382 (E_RNA) where: Base-Base interactions energy: -472.186 where: short stacking energy: -171.656 Base-Backbone interact. energy: -3.055 local terms energy: -189.662117 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -45.740 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -616.975323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.975323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.975323 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -190.582 Base-Backbone interact. energy: -0.054 local terms energy: -191.051931 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -613.246880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.246880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.246880 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.737 local terms energy: -171.209137 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -578.096203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.096203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.096203 (E_RNA) where: Base-Base interactions energy: -387.191 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.022 local terms energy: -190.883244 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -51.698 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -469.128062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.128062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.128062 (E_RNA) where: Base-Base interactions energy: -299.659 where: short stacking energy: -123.860 Base-Backbone interact. energy: -0.320 local terms energy: -169.149260 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -280.663652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.663652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.663652 (E_RNA) where: Base-Base interactions energy: -157.800 where: short stacking energy: -97.516 Base-Backbone interact. energy: -0.857 local terms energy: -122.006904 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -300.311599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.311599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.311599 (E_RNA) where: Base-Base interactions energy: -164.193 where: short stacking energy: -102.807 Base-Backbone interact. energy: -1.359 local terms energy: -134.759008 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -233.232863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.232863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.232863 (E_RNA) where: Base-Base interactions energy: -117.654 where: short stacking energy: -65.835 Base-Backbone interact. energy: -0.225 local terms energy: -115.354042 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -160.494245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.494245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.494245 (E_RNA) where: Base-Base interactions energy: -49.831 where: short stacking energy: -41.536 Base-Backbone interact. energy: 1.194 local terms energy: -111.857087 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -22.801 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: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -700.692812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.692812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.692812 (E_RNA) where: Base-Base interactions energy: -499.950 where: short stacking energy: -207.529 Base-Backbone interact. energy: -0.112 local terms energy: -200.631261 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -63.374 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -677.684922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.684922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.684922 (E_RNA) where: Base-Base interactions energy: -487.445 where: short stacking energy: -184.660 Base-Backbone interact. energy: -1.595 local terms energy: -188.645646 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -51.691 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -605.751323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.751323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751323 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -177.687 Base-Backbone interact. energy: -0.330 local terms energy: -191.748947 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -47.422 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -618.250385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.250385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.250385 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -183.377 Base-Backbone interact. energy: 1.617 local terms energy: -184.899627 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -571.124710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.124710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124710 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.049 local terms energy: -191.452707 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -483.976088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.976088 (E_RNA) where: Base-Base interactions energy: -301.661 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.390 local terms energy: -181.925788 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -37.037 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -297.522347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.522347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.522347 (E_RNA) where: Base-Base interactions energy: -155.899 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.152 local terms energy: -141.472045 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -13.805 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -262.203672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.203672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.203672 (E_RNA) where: Base-Base interactions energy: -139.706 where: short stacking energy: -75.042 Base-Backbone interact. energy: 3.224 local terms energy: -125.722302 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -236.196003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.196003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.196003 (E_RNA) where: Base-Base interactions energy: -109.039 where: short stacking energy: -63.116 Base-Backbone interact. energy: -0.228 local terms energy: -126.928921 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -181.104281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.104281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.104281 (E_RNA) where: Base-Base interactions energy: -76.244 where: short stacking energy: -60.262 Base-Backbone interact. energy: 2.425 local terms energy: -107.285628 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -708.691019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.691019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.691019 (E_RNA) where: Base-Base interactions energy: -497.305 where: short stacking energy: -210.845 Base-Backbone interact. energy: -1.201 local terms energy: -210.185527 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -668.559856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.559856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.559856 (E_RNA) where: Base-Base interactions energy: -479.001 where: short stacking energy: -173.666 Base-Backbone interact. energy: -1.480 local terms energy: -188.078994 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -614.691300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.691300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.691300 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -174.114 Base-Backbone interact. energy: -1.588 local terms energy: -179.208702 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -589.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605757 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -176.909 Base-Backbone interact. energy: 2.192 local terms energy: -179.350509 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -47.486 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -521.374247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.374247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374247 (E_RNA) where: Base-Base interactions energy: -353.390 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.888 local terms energy: -167.096940 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -494.481691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.481691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.481691 (E_RNA) where: Base-Base interactions energy: -344.154 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.438 local terms energy: -149.889629 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -329.903078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.903078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.903078 (E_RNA) where: Base-Base interactions energy: -178.934 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.890 local terms energy: -150.078669 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -276.022669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.022669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.022669 (E_RNA) where: Base-Base interactions energy: -150.915 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.904 local terms energy: -124.202994 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -13.883 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -174.231673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.231673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.231673 (E_RNA) where: Base-Base interactions energy: -62.259 where: short stacking energy: -58.998 Base-Backbone interact. energy: 0.037 local terms energy: -112.009201 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: 2.837 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: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -214.697614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.697614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.697614 (E_RNA) where: Base-Base interactions energy: -102.412 where: short stacking energy: -63.677 Base-Backbone interact. energy: -0.595 local terms energy: -111.691069 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -705.754597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.754597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.754597 (E_RNA) where: Base-Base interactions energy: -497.256 where: short stacking energy: -206.948 Base-Backbone interact. energy: -0.129 local terms energy: -208.369462 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -61.530 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: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -671.873308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.873308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.873308 (E_RNA) where: Base-Base interactions energy: -472.947 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.316 local terms energy: -198.609818 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -631.655002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.655002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.655002 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -174.936 Base-Backbone interact. energy: -0.320 local terms energy: -192.101904 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -575.617802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.617802 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.387 local terms energy: -169.250994 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -44.083 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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -507.619632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.619632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.619632 (E_RNA) where: Base-Base interactions energy: -345.040 where: short stacking energy: -146.578 Base-Backbone interact. energy: -1.738 local terms energy: -160.841292 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -41.337 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -501.337816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.337816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337816 (E_RNA) where: Base-Base interactions energy: -356.191 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.439 local terms energy: -144.707823 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -301.861878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.861878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.861878 (E_RNA) where: Base-Base interactions energy: -159.854 where: short stacking energy: -93.349 Base-Backbone interact. energy: -0.526 local terms energy: -141.481855 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -12.698 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: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -275.516601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.516601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.516601 (E_RNA) where: Base-Base interactions energy: -140.747 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.239 local terms energy: -134.531100 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -173.267076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.267076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.267076 (E_RNA) where: Base-Base interactions energy: -49.790 where: short stacking energy: -49.790 Base-Backbone interact. energy: 2.010 local terms energy: -125.486728 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: 1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -219.430514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.430514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.430514 (E_RNA) where: Base-Base interactions energy: -113.013 where: short stacking energy: -65.640 Base-Backbone interact. energy: -0.271 local terms energy: -106.145995 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -713.015364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.015364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.015364 (E_RNA) where: Base-Base interactions energy: -499.744 where: short stacking energy: -212.101 Base-Backbone interact. energy: -0.160 local terms energy: -213.111953 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -63.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -686.523298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.523298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.523298 (E_RNA) where: Base-Base interactions energy: -497.376 where: short stacking energy: -170.538 Base-Backbone interact. energy: 0.618 local terms energy: -189.764797 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -579.557670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557670 (E_RNA) where: Base-Base interactions energy: -403.464 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.292 local terms energy: -175.802011 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -607.684019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.684019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.684019 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -171.745 Base-Backbone interact. energy: -1.652 local terms energy: -180.165208 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -530.349305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.349305 (E_RNA) where: Base-Base interactions energy: -349.893 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.280 local terms energy: -180.176092 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -42.359 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -494.386053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.386053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.386053 (E_RNA) where: Base-Base interactions energy: -340.020 where: short stacking energy: -152.986 Base-Backbone interact. energy: 0.334 local terms energy: -154.700871 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -296.909724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.909724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.909724 (E_RNA) where: Base-Base interactions energy: -153.416 where: short stacking energy: -92.957 Base-Backbone interact. energy: -0.340 local terms energy: -143.153712 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -280.230043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.230043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.230043 (E_RNA) where: Base-Base interactions energy: -144.185 where: short stacking energy: -82.063 Base-Backbone interact. energy: -1.021 local terms energy: -135.023989 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -196.636209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.636209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.636209 (E_RNA) where: Base-Base interactions energy: -88.191 where: short stacking energy: -55.504 Base-Backbone interact. energy: -0.580 local terms energy: -107.865124 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -18.024 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: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -167.483448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.483448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.483448 (E_RNA) where: Base-Base interactions energy: -46.224 where: short stacking energy: -42.005 Base-Backbone interact. energy: 1.252 local terms energy: -122.510980 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -703.737322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.737322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.737322 (E_RNA) where: Base-Base interactions energy: -498.178 where: short stacking energy: -207.163 Base-Backbone interact. energy: -0.010 local terms energy: -205.549662 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -62.780 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -664.590882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.590882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.590882 (E_RNA) where: Base-Base interactions energy: -479.065 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.581 local terms energy: -184.944960 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -51.869 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -595.464782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.464782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464782 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -176.760 Base-Backbone interact. energy: 0.765 local terms energy: -175.833302 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -47.567 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -623.354091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.354091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.354091 (E_RNA) where: Base-Base interactions energy: -436.551 where: short stacking energy: -169.782 Base-Backbone interact. energy: -1.373 local terms energy: -185.429318 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -45.901 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: 157 Temperature: 1.100000 Total energy: -520.386728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.386728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.386728 (E_RNA) where: Base-Base interactions energy: -345.352 where: short stacking energy: -160.008 Base-Backbone interact. energy: 0.880 local terms energy: -175.915410 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -464.359584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.359584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.359584 (E_RNA) where: Base-Base interactions energy: -291.964 where: short stacking energy: -137.643 Base-Backbone interact. energy: -1.246 local terms energy: -171.150365 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -300.424805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.424805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.424805 (E_RNA) where: Base-Base interactions energy: -164.778 where: short stacking energy: -103.387 Base-Backbone interact. energy: -0.710 local terms energy: -134.937300 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -10.662 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -200.726903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.726903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.726903 (E_RNA) where: Base-Base interactions energy: -86.132 where: short stacking energy: -69.735 Base-Backbone interact. energy: -0.328 local terms energy: -114.266775 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -274.763744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.763744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.763744 (E_RNA) where: Base-Base interactions energy: -136.512 where: short stacking energy: -80.423 Base-Backbone interact. energy: -1.163 local terms energy: -137.089077 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -175.063888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.063888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.063888 (E_RNA) where: Base-Base interactions energy: -60.377 where: short stacking energy: -47.975 Base-Backbone interact. energy: 0.550 local terms energy: -115.236775 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -727.094232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.094232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.094232 (E_RNA) where: Base-Base interactions energy: -498.625 where: short stacking energy: -208.362 Base-Backbone interact. energy: -0.577 local terms energy: -227.891947 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -65.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -651.585272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.585272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.585272 (E_RNA) where: Base-Base interactions energy: -469.695 where: short stacking energy: -169.086 Base-Backbone interact. energy: 4.106 local terms energy: -185.996262 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -50.152 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -624.581092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.581092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.581092 (E_RNA) where: Base-Base interactions energy: -449.056 where: short stacking energy: -181.742 Base-Backbone interact. energy: -0.893 local terms energy: -174.632057 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -575.037114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.037114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037114 (E_RNA) where: Base-Base interactions energy: -392.440 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.217 local terms energy: -182.379975 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -542.839256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.839256 (E_RNA) where: Base-Base interactions energy: -366.650 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.137 local terms energy: -176.052406 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -42.340 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -444.147089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.147089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.147089 (E_RNA) where: Base-Base interactions energy: -291.990 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.757 local terms energy: -151.400752 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -287.223535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.223535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.223535 (E_RNA) where: Base-Base interactions energy: -154.509 where: short stacking energy: -97.239 Base-Backbone interact. energy: -0.385 local terms energy: -132.329781 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -190.351578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.351578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.351578 (E_RNA) where: Base-Base interactions energy: -81.006 where: short stacking energy: -56.342 Base-Backbone interact. energy: 2.023 local terms energy: -111.368713 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: 3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -263.685229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.685229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.685229 (E_RNA) where: Base-Base interactions energy: -137.367 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.398 local terms energy: -125.919921 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -214.332327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.332327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.332327 (E_RNA) where: Base-Base interactions energy: -98.117 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.501 local terms energy: -115.714260 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -712.894273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.894273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.894273 (E_RNA) where: Base-Base interactions energy: -492.401 where: short stacking energy: -206.173 Base-Backbone interact. energy: -0.009 local terms energy: -220.483594 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -662.069195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.069195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.069195 (E_RNA) where: Base-Base interactions energy: -469.090 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.616 local terms energy: -192.362516 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -43.589 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -623.327552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.327552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.327552 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -176.462 Base-Backbone interact. energy: -0.897 local terms energy: -191.149762 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -596.446966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446966 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -173.810 Base-Backbone interact. energy: -1.173 local terms energy: -182.301956 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -552.929463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.929463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.929463 (E_RNA) where: Base-Base interactions energy: -373.263 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.052 local terms energy: -179.614499 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -43.373 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -429.283955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.283955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.283955 (E_RNA) where: Base-Base interactions energy: -288.081 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.822 local terms energy: -140.380288 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -23.364 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: 159 Temperature: 1.200000 Total energy: -258.749129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.749129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.749129 (E_RNA) where: Base-Base interactions energy: -134.640 where: short stacking energy: -76.215 Base-Backbone interact. energy: -0.577 local terms energy: -123.532149 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -295.595841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.595841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.595841 (E_RNA) where: Base-Base interactions energy: -170.098 where: short stacking energy: -100.282 Base-Backbone interact. energy: 1.210 local terms energy: -126.707616 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -172.957016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.957016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.957016 (E_RNA) where: Base-Base interactions energy: -76.596 where: short stacking energy: -50.844 Base-Backbone interact. energy: 1.340 local terms energy: -97.701531 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: 5.554 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -188.074363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.074363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.074363 (E_RNA) where: Base-Base interactions energy: -76.728 where: short stacking energy: -38.855 Base-Backbone interact. energy: -0.785 local terms energy: -110.561327 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -704.742135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.742135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.742135 (E_RNA) where: Base-Base interactions energy: -490.164 where: short stacking energy: -206.598 Base-Backbone interact. energy: -0.014 local terms energy: -214.563627 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -65.020 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -657.959179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.959179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.959179 (E_RNA) where: Base-Base interactions energy: -469.386 where: short stacking energy: -181.952 Base-Backbone interact. energy: 0.335 local terms energy: -188.908149 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -640.298072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.298072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.298072 (E_RNA) where: Base-Base interactions energy: -446.928 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.631 local terms energy: -192.738799 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -45.895 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -594.325955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.325955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325955 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.118 local terms energy: -190.291979 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -539.514026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.514026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.514026 (E_RNA) where: Base-Base interactions energy: -367.868 where: short stacking energy: -174.252 Base-Backbone interact. energy: 2.280 local terms energy: -173.926487 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -422.948016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.948016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.948016 (E_RNA) where: Base-Base interactions energy: -278.449 where: short stacking energy: -122.529 Base-Backbone interact. energy: -1.967 local terms energy: -142.531769 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -273.724800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.724800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.724800 (E_RNA) where: Base-Base interactions energy: -147.090 where: short stacking energy: -79.784 Base-Backbone interact. energy: -0.512 local terms energy: -126.123030 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -5.211 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -263.169634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.169634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.169634 (E_RNA) where: Base-Base interactions energy: -136.029 where: short stacking energy: -81.965 Base-Backbone interact. energy: -0.342 local terms energy: -126.799146 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -176.491042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.491042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.491042 (E_RNA) where: Base-Base interactions energy: -51.151 where: short stacking energy: -48.003 Base-Backbone interact. energy: -0.794 local terms energy: -124.545793 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -165.683121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.683121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.683121 (E_RNA) where: Base-Base interactions energy: -72.301 where: short stacking energy: -46.593 Base-Backbone interact. energy: -1.015 local terms energy: -92.366900 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: 6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -707.593447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.593447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.593447 (E_RNA) where: Base-Base interactions energy: -503.215 where: short stacking energy: -215.182 Base-Backbone interact. energy: -0.005 local terms energy: -204.374299 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -674.948999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.948999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.948999 (E_RNA) where: Base-Base interactions energy: -482.139 where: short stacking energy: -182.293 Base-Backbone interact. energy: -0.655 local terms energy: -192.154708 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -53.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -652.325593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.325593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.325593 (E_RNA) where: Base-Base interactions energy: -463.847 where: short stacking energy: -183.393 Base-Backbone interact. energy: 0.098 local terms energy: -188.576295 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -545.332429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.332429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.332429 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -148.795 Base-Backbone interact. energy: 2.260 local terms energy: -182.411112 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -39.167 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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -578.918308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.918308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918308 (E_RNA) where: Base-Base interactions energy: -406.056 where: short stacking energy: -177.067 Base-Backbone interact. energy: 0.504 local terms energy: -173.365519 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -45.487 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: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -435.502069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.502069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.502069 (E_RNA) where: Base-Base interactions energy: -281.845 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.326 local terms energy: -153.331342 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -283.322457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.322457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.322457 (E_RNA) where: Base-Base interactions energy: -158.349 where: short stacking energy: -91.842 Base-Backbone interact. energy: 1.356 local terms energy: -126.329972 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -257.890640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.890640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.890640 (E_RNA) where: Base-Base interactions energy: -122.640 where: short stacking energy: -75.233 Base-Backbone interact. energy: -0.865 local terms energy: -134.385570 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -188.347990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.347990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.347990 (E_RNA) where: Base-Base interactions energy: -68.630 where: short stacking energy: -49.570 Base-Backbone interact. energy: 0.421 local terms energy: -120.139165 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: 5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -184.123799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.123799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.123799 (E_RNA) where: Base-Base interactions energy: -79.815 where: short stacking energy: -61.922 Base-Backbone interact. energy: 0.063 local terms energy: -104.372093 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -1.594 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -683.869620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.869620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.869620 (E_RNA) where: Base-Base interactions energy: -486.988 where: short stacking energy: -182.147 Base-Backbone interact. energy: -1.540 local terms energy: -195.342277 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -56.007 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -692.114576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.114576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.114576 (E_RNA) where: Base-Base interactions energy: -475.664 where: short stacking energy: -201.148 Base-Backbone interact. energy: -0.010 local terms energy: -216.440407 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -635.723487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.723487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.723487 (E_RNA) where: Base-Base interactions energy: -452.518 where: short stacking energy: -179.601 Base-Backbone interact. energy: -0.442 local terms energy: -182.762773 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -564.226726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.226726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226726 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.480 local terms energy: -186.538283 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -579.301260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.301260 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -165.001 Base-Backbone interact. energy: 1.496 local terms energy: -188.091473 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -476.333156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.333156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.333156 (E_RNA) where: Base-Base interactions energy: -323.685 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.076 local terms energy: -152.571294 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -313.329309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.329309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.329309 (E_RNA) where: Base-Base interactions energy: -181.350 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.601 local terms energy: -131.377825 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -8.884 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -310.616410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.616410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.616410 (E_RNA) where: Base-Base interactions energy: -184.376 where: short stacking energy: -81.067 Base-Backbone interact. energy: -0.318 local terms energy: -125.922369 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -186.849558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.849558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.849558 (E_RNA) where: Base-Base interactions energy: -88.556 where: short stacking energy: -68.571 Base-Backbone interact. energy: 1.991 local terms energy: -100.284623 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -179.232306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.232306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.232306 (E_RNA) where: Base-Base interactions energy: -70.384 where: short stacking energy: -44.554 Base-Backbone interact. energy: -1.114 local terms energy: -107.734890 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: 4.851 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -683.832317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.832317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.832317 (E_RNA) where: Base-Base interactions energy: -489.038 where: short stacking energy: -186.851 Base-Backbone interact. energy: 0.840 local terms energy: -195.634544 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -696.948347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.948347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.948347 (E_RNA) where: Base-Base interactions energy: -480.703 where: short stacking energy: -210.560 Base-Backbone interact. energy: -1.629 local terms energy: -214.616963 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -630.281609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.281609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.281609 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -180.970 Base-Backbone interact. energy: -0.631 local terms energy: -194.448658 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -591.078012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.078012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078012 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.265 local terms energy: -182.906317 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -543.194215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.194215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194215 (E_RNA) where: Base-Base interactions energy: -360.221 where: short stacking energy: -154.632 Base-Backbone interact. energy: 0.438 local terms energy: -183.410922 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -40.430 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: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -477.021809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.021809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.021809 (E_RNA) where: Base-Base interactions energy: -318.337 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.606 local terms energy: -158.078710 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -302.312459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.312459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.312459 (E_RNA) where: Base-Base interactions energy: -167.299 where: short stacking energy: -83.094 Base-Backbone interact. energy: 0.534 local terms energy: -135.547177 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -13.755 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -268.561187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.561187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.561187 (E_RNA) where: Base-Base interactions energy: -146.889 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.243 local terms energy: -121.428723 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -237.779411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.779411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.779411 (E_RNA) where: Base-Base interactions energy: -117.753 where: short stacking energy: -65.969 Base-Backbone interact. energy: -1.135 local terms energy: -118.891347 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -4.203 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: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -176.466629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.466629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.466629 (E_RNA) where: Base-Base interactions energy: -59.148 where: short stacking energy: -45.119 Base-Backbone interact. energy: -1.523 local terms energy: -115.795092 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: 0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -706.137617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.137617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.137617 (E_RNA) where: Base-Base interactions energy: -503.078 where: short stacking energy: -212.712 Base-Backbone interact. energy: -0.070 local terms energy: -202.989529 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -679.929093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.929093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.929093 (E_RNA) where: Base-Base interactions energy: -493.789 where: short stacking energy: -188.854 Base-Backbone interact. energy: 1.789 local terms energy: -187.928445 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -635.343991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.343991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.343991 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -183.537 Base-Backbone interact. energy: -1.009 local terms energy: -190.897182 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -56.161 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -592.121684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121684 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -181.733 Base-Backbone interact. energy: -1.329 local terms energy: -168.328105 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -50.781 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: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -547.936554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.936554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936554 (E_RNA) where: Base-Base interactions energy: -368.755 where: short stacking energy: -164.696 Base-Backbone interact. energy: 5.092 local terms energy: -184.273080 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -477.578414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.578414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.578414 (E_RNA) where: Base-Base interactions energy: -321.821 where: short stacking energy: -139.183 Base-Backbone interact. energy: 0.705 local terms energy: -156.462177 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -32.158 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -267.435640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.435640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.435640 (E_RNA) where: Base-Base interactions energy: -148.081 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.450 local terms energy: -118.905062 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -294.709269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.709269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.709269 (E_RNA) where: Base-Base interactions energy: -163.409 where: short stacking energy: -81.116 Base-Backbone interact. energy: -0.372 local terms energy: -130.928240 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -17.775 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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -252.934127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.934127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.934127 (E_RNA) where: Base-Base interactions energy: -147.570 where: short stacking energy: -79.708 Base-Backbone interact. energy: 1.360 local terms energy: -106.723735 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -175.245239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.245239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.245239 (E_RNA) where: Base-Base interactions energy: -56.318 where: short stacking energy: -36.551 Base-Backbone interact. energy: 2.963 local terms energy: -121.890450 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: 2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -705.006210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.006210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.006210 (E_RNA) where: Base-Base interactions energy: -493.562 where: short stacking energy: -200.194 Base-Backbone interact. energy: -0.038 local terms energy: -211.406421 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -63.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -653.890459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.890459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.890459 (E_RNA) where: Base-Base interactions energy: -465.955 where: short stacking energy: -185.676 Base-Backbone interact. energy: 1.130 local terms energy: -189.065646 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -55.666 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -643.453724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.453724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.453724 (E_RNA) where: Base-Base interactions energy: -462.075 where: short stacking energy: -184.748 Base-Backbone interact. energy: 0.875 local terms energy: -182.253596 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -561.213525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.213525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.213525 (E_RNA) where: Base-Base interactions energy: -384.123 where: short stacking energy: -160.858 Base-Backbone interact. energy: 0.371 local terms energy: -177.461690 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -582.709839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.709839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709839 (E_RNA) where: Base-Base interactions energy: -401.735 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.411 local terms energy: -180.563848 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -487.027797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.027797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.027797 (E_RNA) where: Base-Base interactions energy: -340.033 where: short stacking energy: -131.877 Base-Backbone interact. energy: 0.144 local terms energy: -147.138640 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -34.971 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -303.906176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.906176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.906176 (E_RNA) where: Base-Base interactions energy: -162.309 where: short stacking energy: -96.741 Base-Backbone interact. energy: -0.259 local terms energy: -141.338718 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -281.260981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.260981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.260981 (E_RNA) where: Base-Base interactions energy: -147.732 where: short stacking energy: -85.355 Base-Backbone interact. energy: -0.064 local terms energy: -133.464432 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -274.237765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.237765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.237765 (E_RNA) where: Base-Base interactions energy: -143.663 where: short stacking energy: -84.741 Base-Backbone interact. energy: -0.921 local terms energy: -129.654404 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -169.560968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.560968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.560968 (E_RNA) where: Base-Base interactions energy: -56.234 where: short stacking energy: -54.323 Base-Backbone interact. energy: 0.581 local terms energy: -113.907561 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -707.882134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.882134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.882134 (E_RNA) where: Base-Base interactions energy: -496.485 where: short stacking energy: -200.411 Base-Backbone interact. energy: -0.031 local terms energy: -211.366314 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -657.398681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.398681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.398681 (E_RNA) where: Base-Base interactions energy: -464.694 where: short stacking energy: -170.582 Base-Backbone interact. energy: -1.063 local terms energy: -191.641469 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -52.245 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: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -647.123311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.123311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.123311 (E_RNA) where: Base-Base interactions energy: -451.042 where: short stacking energy: -185.470 Base-Backbone interact. energy: -0.384 local terms energy: -195.697294 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -52.121 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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -561.039449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.039449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039449 (E_RNA) where: Base-Base interactions energy: -366.977 where: short stacking energy: -164.613 Base-Backbone interact. energy: 0.014 local terms energy: -194.076481 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -44.285 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -582.777748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.777748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.777748 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.748 local terms energy: -180.940992 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -46.182 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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -454.391622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.391622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.391622 (E_RNA) where: Base-Base interactions energy: -298.201 where: short stacking energy: -121.475 Base-Backbone interact. energy: 0.954 local terms energy: -157.144113 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -309.973283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.973283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.973283 (E_RNA) where: Base-Base interactions energy: -167.339 where: short stacking energy: -95.765 Base-Backbone interact. energy: 1.067 local terms energy: -143.701523 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -312.889781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.889781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.889781 (E_RNA) where: Base-Base interactions energy: -190.526 where: short stacking energy: -84.988 Base-Backbone interact. energy: 0.274 local terms energy: -122.637230 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -277.723660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.723660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.723660 (E_RNA) where: Base-Base interactions energy: -158.365 where: short stacking energy: -88.175 Base-Backbone interact. energy: -0.407 local terms energy: -118.951672 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -207.306334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.306334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.306334 (E_RNA) where: Base-Base interactions energy: -104.134 where: short stacking energy: -66.512 Base-Backbone interact. energy: 0.344 local terms energy: -103.516575 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.542 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: 167 Temperature: 0.900000 Total energy: -710.521223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.521223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.521223 (E_RNA) where: Base-Base interactions energy: -497.899 where: short stacking energy: -202.654 Base-Backbone interact. energy: -0.017 local terms energy: -212.604651 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -657.285353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.285353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.285353 (E_RNA) where: Base-Base interactions energy: -461.343 where: short stacking energy: -178.028 Base-Backbone interact. energy: -0.269 local terms energy: -195.673413 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -665.267119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.267119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.267119 (E_RNA) where: Base-Base interactions energy: -451.498 where: short stacking energy: -189.744 Base-Backbone interact. energy: -0.029 local terms energy: -213.740234 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -608.998099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.998099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.998099 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.712 local terms energy: -194.846547 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -544.357574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.357574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.357574 (E_RNA) where: Base-Base interactions energy: -367.355 where: short stacking energy: -160.999 Base-Backbone interact. energy: 0.894 local terms energy: -177.897143 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -475.958862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.958862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.958862 (E_RNA) where: Base-Base interactions energy: -323.783 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.691 local terms energy: -151.484726 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -299.268965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.268965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.268965 (E_RNA) where: Base-Base interactions energy: -151.829 where: short stacking energy: -82.655 Base-Backbone interact. energy: -0.424 local terms energy: -147.015713 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -27.195 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -294.550176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.550176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.550176 (E_RNA) where: Base-Base interactions energy: -180.279 where: short stacking energy: -115.275 Base-Backbone interact. energy: 1.402 local terms energy: -115.673437 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -256.187066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.187066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.187066 (E_RNA) where: Base-Base interactions energy: -136.349 where: short stacking energy: -71.647 Base-Backbone interact. energy: -0.496 local terms energy: -119.341554 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -13.016 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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -164.468529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.468529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.468529 (E_RNA) where: Base-Base interactions energy: -58.806 where: short stacking energy: -50.732 Base-Backbone interact. energy: 0.166 local terms energy: -105.828922 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -4.139 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -717.526818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.526818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.526818 (E_RNA) where: Base-Base interactions energy: -505.103 where: short stacking energy: -215.982 Base-Backbone interact. energy: -0.023 local terms energy: -212.401501 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -654.435295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.435295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.435295 (E_RNA) where: Base-Base interactions energy: -477.909 where: short stacking energy: -173.756 Base-Backbone interact. energy: 0.685 local terms energy: -177.211618 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -680.406118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.406118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.406118 (E_RNA) where: Base-Base interactions energy: -475.625 where: short stacking energy: -201.594 Base-Backbone interact. energy: -0.076 local terms energy: -204.704858 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -61.898 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -604.632767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.632767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.632767 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -182.591 Base-Backbone interact. energy: 3.418 local terms energy: -194.394647 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -51.109 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: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -540.612639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.612639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.612639 (E_RNA) where: Base-Base interactions energy: -381.502 where: short stacking energy: -173.198 Base-Backbone interact. energy: -0.055 local terms energy: -159.054854 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -484.944952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.944952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.944952 (E_RNA) where: Base-Base interactions energy: -338.758 where: short stacking energy: -135.348 Base-Backbone interact. energy: 2.634 local terms energy: -148.820937 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -31.562 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -300.896625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.896625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.896625 (E_RNA) where: Base-Base interactions energy: -170.496 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.125 local terms energy: -130.275699 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -275.715698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.715698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.715698 (E_RNA) where: Base-Base interactions energy: -157.975 where: short stacking energy: -99.869 Base-Backbone interact. energy: 1.016 local terms energy: -118.756706 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -244.318705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.318705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.318705 (E_RNA) where: Base-Base interactions energy: -129.370 where: short stacking energy: -79.810 Base-Backbone interact. energy: 2.636 local terms energy: -117.585010 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -170.952584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.952584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.952584 (E_RNA) where: Base-Base interactions energy: -57.207 where: short stacking energy: -52.570 Base-Backbone interact. energy: -1.121 local terms energy: -112.624310 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -698.923549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.923549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.923549 (E_RNA) where: Base-Base interactions energy: -494.753 where: short stacking energy: -202.911 Base-Backbone interact. energy: 1.048 local terms energy: -205.218568 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -684.479085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.479085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.479085 (E_RNA) where: Base-Base interactions energy: -470.845 where: short stacking energy: -192.409 Base-Backbone interact. energy: 0.137 local terms energy: -213.771074 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -60.151 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -650.494894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.494894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.494894 (E_RNA) where: Base-Base interactions energy: -467.625 where: short stacking energy: -170.789 Base-Backbone interact. energy: -1.883 local terms energy: -180.987137 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -46.936 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -597.072518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072518 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -185.343 Base-Backbone interact. energy: -0.046 local terms energy: -179.594120 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -55.869 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -578.767683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.767683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767683 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -161.130 Base-Backbone interact. energy: 0.510 local terms energy: -172.076788 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -42.583 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: 169 Temperature: 1.150000 Total energy: -489.576842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.576842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.576842 (E_RNA) where: Base-Base interactions energy: -336.616 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.763 local terms energy: -152.197749 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -39.870 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -279.827121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.827121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.827121 (E_RNA) where: Base-Base interactions energy: -159.043 where: short stacking energy: -86.946 Base-Backbone interact. energy: 0.301 local terms energy: -121.085265 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -0.668 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: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -272.894448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.894448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.894448 (E_RNA) where: Base-Base interactions energy: -149.541 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.954 local terms energy: -122.399496 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -281.275456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.275456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.275456 (E_RNA) where: Base-Base interactions energy: -156.459 where: short stacking energy: -90.646 Base-Backbone interact. energy: 0.062 local terms energy: -124.878040 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -12.840 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: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -179.713061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.713061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.713061 (E_RNA) where: Base-Base interactions energy: -70.225 where: short stacking energy: -61.038 Base-Backbone interact. energy: -0.106 local terms energy: -109.382001 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -12.376 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -703.414560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.414560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.414560 (E_RNA) where: Base-Base interactions energy: -478.129 where: short stacking energy: -201.456 Base-Backbone interact. energy: -0.013 local terms energy: -225.271884 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -67.284 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -693.857304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.857304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.857304 (E_RNA) where: Base-Base interactions energy: -489.217 where: short stacking energy: -197.089 Base-Backbone interact. energy: -0.364 local terms energy: -204.276765 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -62.182 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -642.204680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.204680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.204680 (E_RNA) where: Base-Base interactions energy: -464.604 where: short stacking energy: -168.875 Base-Backbone interact. energy: -2.080 local terms energy: -175.520856 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -586.971812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.971812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971812 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.004 local terms energy: -185.318848 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -46.934 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: 170 Temperature: 1.100000 Total energy: -596.931655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931655 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.677 local terms energy: -189.974640 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -48.111 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: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -468.674806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.674806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.674806 (E_RNA) where: Base-Base interactions energy: -315.702 where: short stacking energy: -133.279 Base-Backbone interact. energy: 0.054 local terms energy: -153.026297 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -297.907799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.907799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.907799 (E_RNA) where: Base-Base interactions energy: -169.662 where: short stacking energy: -90.115 Base-Backbone interact. energy: 0.506 local terms energy: -128.751191 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -280.439068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.439068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.439068 (E_RNA) where: Base-Base interactions energy: -153.057 where: short stacking energy: -79.211 Base-Backbone interact. energy: -1.157 local terms energy: -126.225107 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -276.022393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.022393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.022393 (E_RNA) where: Base-Base interactions energy: -147.916 where: short stacking energy: -92.437 Base-Backbone interact. energy: -0.379 local terms energy: -127.727396 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -13.559 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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -163.937020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.937020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.937020 (E_RNA) where: Base-Base interactions energy: -52.015 where: short stacking energy: -51.875 Base-Backbone interact. energy: 0.146 local terms energy: -112.067727 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -702.856402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.856402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.856402 (E_RNA) where: Base-Base interactions energy: -494.246 where: short stacking energy: -217.033 Base-Backbone interact. energy: -0.123 local terms energy: -208.487107 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -65.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -686.563978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.563978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.563978 (E_RNA) where: Base-Base interactions energy: -473.130 where: short stacking energy: -200.533 Base-Backbone interact. energy: -0.258 local terms energy: -213.176272 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -59.913 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -642.751986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.751986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.751986 (E_RNA) where: Base-Base interactions energy: -458.181 where: short stacking energy: -172.064 Base-Backbone interact. energy: 1.868 local terms energy: -186.439025 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -615.685976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.685976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.685976 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -169.247 Base-Backbone interact. energy: -1.915 local terms energy: -181.646383 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -46.892 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -577.451607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.451607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.451607 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.161 local terms energy: -159.832174 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -499.292480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.292480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.292480 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.257 local terms energy: -143.280009 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -357.029968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.029968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.029968 (E_RNA) where: Base-Base interactions energy: -208.757 where: short stacking energy: -98.656 Base-Backbone interact. energy: 1.396 local terms energy: -149.669155 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -20.873 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -285.047175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.047175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.047175 (E_RNA) where: Base-Base interactions energy: -145.985 where: short stacking energy: -97.103 Base-Backbone interact. energy: -1.311 local terms energy: -137.750925 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -261.003695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.003695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.003695 (E_RNA) where: Base-Base interactions energy: -136.866 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.319 local terms energy: -123.819112 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -173.563180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.563180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.563180 (E_RNA) where: Base-Base interactions energy: -53.360 where: short stacking energy: -37.325 Base-Backbone interact. energy: -0.135 local terms energy: -120.068916 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -715.435599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.435599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.435599 (E_RNA) where: Base-Base interactions energy: -498.833 where: short stacking energy: -206.389 Base-Backbone interact. energy: -0.539 local terms energy: -216.062820 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -64.814 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -686.172081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.172081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.172081 (E_RNA) where: Base-Base interactions energy: -494.649 where: short stacking energy: -205.160 Base-Backbone interact. energy: -0.015 local terms energy: -191.508594 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -640.796013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.796013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.796013 (E_RNA) where: Base-Base interactions energy: -444.713 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.574 local terms energy: -195.508693 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -621.225920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.225920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.225920 (E_RNA) where: Base-Base interactions energy: -450.631 where: short stacking energy: -150.884 Base-Backbone interact. energy: -2.052 local terms energy: -168.543814 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -579.711272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.711272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711272 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.246 local terms energy: -181.427617 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -471.294920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.294920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.294920 (E_RNA) where: Base-Base interactions energy: -303.639 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.473 local terms energy: -167.182347 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -34.597 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -363.911098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.911098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.911098 (E_RNA) where: Base-Base interactions energy: -215.151 where: short stacking energy: -103.378 Base-Backbone interact. energy: -0.438 local terms energy: -148.322805 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -279.834815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.834815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.834815 (E_RNA) where: Base-Base interactions energy: -173.457 where: short stacking energy: -83.669 Base-Backbone interact. energy: 2.698 local terms energy: -109.076374 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -264.016508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.016508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.016508 (E_RNA) where: Base-Base interactions energy: -124.256 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.579 local terms energy: -139.181783 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -9.393 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: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -172.849780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.849780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.849780 (E_RNA) where: Base-Base interactions energy: -61.137 where: short stacking energy: -47.978 Base-Backbone interact. energy: -1.084 local terms energy: -110.628688 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -705.758933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.758933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.758933 (E_RNA) where: Base-Base interactions energy: -499.890 where: short stacking energy: -207.795 Base-Backbone interact. energy: -0.144 local terms energy: -205.725388 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -59.446 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -688.878603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.878603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.878603 (E_RNA) where: Base-Base interactions energy: -493.777 where: short stacking energy: -190.835 Base-Backbone interact. energy: -0.504 local terms energy: -194.598392 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -642.338457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.338457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.338457 (E_RNA) where: Base-Base interactions energy: -450.281 where: short stacking energy: -176.479 Base-Backbone interact. energy: -1.180 local terms energy: -190.876794 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -52.075 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -616.778477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.778477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.778477 (E_RNA) where: Base-Base interactions energy: -453.747 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.008 local terms energy: -163.023864 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -617.436852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.436852 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -184.852 Base-Backbone interact. energy: -1.233 local terms energy: -195.270451 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -55.765 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -467.919341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.919341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.919341 (E_RNA) where: Base-Base interactions energy: -305.731 where: short stacking energy: -132.157 Base-Backbone interact. energy: -0.135 local terms energy: -162.052921 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -29.116 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -372.047344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.047344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.047344 (E_RNA) where: Base-Base interactions energy: -218.861 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.269 local terms energy: -152.917360 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -26.576 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: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -297.564534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.564534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.564534 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -82.291 Base-Backbone interact. energy: -2.006 local terms energy: -137.032579 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -20.422 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -248.187194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.187194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.187194 (E_RNA) where: Base-Base interactions energy: -121.669 where: short stacking energy: -75.141 Base-Backbone interact. energy: -0.275 local terms energy: -126.243881 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -10.107 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -182.583607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.583607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.583607 (E_RNA) where: Base-Base interactions energy: -81.084 where: short stacking energy: -65.523 Base-Backbone interact. energy: 0.008 local terms energy: -101.507618 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -715.927378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.927378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.927378 (E_RNA) where: Base-Base interactions energy: -503.753 where: short stacking energy: -206.705 Base-Backbone interact. energy: -0.006 local terms energy: -212.168159 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -710.565937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.565937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.565937 (E_RNA) where: Base-Base interactions energy: -503.647 where: short stacking energy: -202.017 Base-Backbone interact. energy: -0.013 local terms energy: -206.906171 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -60.005 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -648.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.502895 (E_RNA) where: Base-Base interactions energy: -462.163 where: short stacking energy: -177.667 Base-Backbone interact. energy: -0.650 local terms energy: -185.689913 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -45.470 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: 174 Temperature: 1.050000 Total energy: -631.989695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.989695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.989695 (E_RNA) where: Base-Base interactions energy: -446.250 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.141 local terms energy: -185.598482 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -47.879 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -589.070324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.070324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.070324 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.040 local terms energy: -196.225150 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -445.912568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.912568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.912568 (E_RNA) where: Base-Base interactions energy: -294.511 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.582 local terms energy: -150.819667 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -423.183772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.183772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.183772 (E_RNA) where: Base-Base interactions energy: -273.227 where: short stacking energy: -121.264 Base-Backbone interact. energy: -0.773 local terms energy: -149.183325 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -284.284242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.284242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.284242 (E_RNA) where: Base-Base interactions energy: -160.452 where: short stacking energy: -84.878 Base-Backbone interact. energy: -0.886 local terms energy: -122.946267 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -240.157402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.157402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.157402 (E_RNA) where: Base-Base interactions energy: -129.409 where: short stacking energy: -41.818 Base-Backbone interact. energy: 2.357 local terms energy: -113.104793 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: 4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -165.468878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.468878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.468878 (E_RNA) where: Base-Base interactions energy: -53.466 where: short stacking energy: -45.046 Base-Backbone interact. energy: 1.498 local terms energy: -113.500807 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: 0.890 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: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -722.321756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.321756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.321756 (E_RNA) where: Base-Base interactions energy: -511.523 where: short stacking energy: -207.525 Base-Backbone interact. energy: -0.012 local terms energy: -210.787298 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -696.384648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.384648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.384648 (E_RNA) where: Base-Base interactions energy: -487.619 where: short stacking energy: -207.994 Base-Backbone interact. energy: -0.216 local terms energy: -208.549950 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -64.531 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -650.440723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.440723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.440723 (E_RNA) where: Base-Base interactions energy: -456.834 where: short stacking energy: -168.448 Base-Backbone interact. energy: -1.211 local terms energy: -192.396055 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -612.354383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.354383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.354383 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -175.126 Base-Backbone interact. energy: -0.847 local terms energy: -180.949301 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -598.009397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009397 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -180.070 Base-Backbone interact. energy: -1.031 local terms energy: -189.249167 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -53.533 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -426.319137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.319137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.319137 (E_RNA) where: Base-Base interactions energy: -264.335 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.797 local terms energy: -161.186713 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -26.965 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: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -420.675036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.675036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.675036 (E_RNA) where: Base-Base interactions energy: -255.814 where: short stacking energy: -113.661 Base-Backbone interact. energy: -0.631 local terms energy: -164.230249 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -289.120967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.120967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.120967 (E_RNA) where: Base-Base interactions energy: -158.008 where: short stacking energy: -76.175 Base-Backbone interact. energy: 0.100 local terms energy: -131.213121 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -266.983574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.983574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.983574 (E_RNA) where: Base-Base interactions energy: -154.247 where: short stacking energy: -66.095 Base-Backbone interact. energy: -0.998 local terms energy: -111.737909 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -167.430855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.430855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.430855 (E_RNA) where: Base-Base interactions energy: -63.919 where: short stacking energy: -58.466 Base-Backbone interact. energy: -0.537 local terms energy: -102.974637 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -7.555 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -699.009335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.009335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.009335 (E_RNA) where: Base-Base interactions energy: -491.430 where: short stacking energy: -197.474 Base-Backbone interact. energy: -0.492 local terms energy: -207.087119 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -694.062814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.062814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.062814 (E_RNA) where: Base-Base interactions energy: -489.725 where: short stacking energy: -197.895 Base-Backbone interact. energy: -0.344 local terms energy: -203.994142 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -65.190 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: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -622.313622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.313622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.313622 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -176.032 Base-Backbone interact. energy: -1.140 local terms energy: -189.694897 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -44.900 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -635.789912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.789912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.789912 (E_RNA) where: Base-Base interactions energy: -462.721 where: short stacking energy: -164.845 Base-Backbone interact. energy: 3.894 local terms energy: -176.962971 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -46.179 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: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -590.348399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.348399 (E_RNA) where: Base-Base interactions energy: -411.184 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.147 local terms energy: -179.018260 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -46.839 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -415.884319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.884319 (E_RNA) where: Base-Base interactions energy: -268.398 where: short stacking energy: -130.405 Base-Backbone interact. energy: 1.613 local terms energy: -149.099754 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -425.925450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.925450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.925450 (E_RNA) where: Base-Base interactions energy: -267.067 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.501 local terms energy: -158.357710 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -326.228344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.228344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.228344 (E_RNA) where: Base-Base interactions energy: -198.310 where: short stacking energy: -105.145 Base-Backbone interact. energy: 0.254 local terms energy: -128.172262 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -25.846 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -272.476658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.476658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.476658 (E_RNA) where: Base-Base interactions energy: -143.918 where: short stacking energy: -65.719 Base-Backbone interact. energy: 1.326 local terms energy: -129.884215 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -173.030460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.030460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.030460 (E_RNA) where: Base-Base interactions energy: -65.096 where: short stacking energy: -59.596 Base-Backbone interact. energy: -0.302 local terms energy: -107.631944 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -7.264 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: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -705.384201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.384201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.384201 (E_RNA) where: Base-Base interactions energy: -491.901 where: short stacking energy: -200.390 Base-Backbone interact. energy: -0.101 local terms energy: -213.382285 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -65.942 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: 177 Temperature: 0.950000 Total energy: -706.913092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.913092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.913092 (E_RNA) where: Base-Base interactions energy: -492.863 where: short stacking energy: -205.045 Base-Backbone interact. energy: -0.613 local terms energy: -213.437358 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -62.801 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -624.705734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.705734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.705734 (E_RNA) where: Base-Base interactions energy: -451.477 where: short stacking energy: -186.119 Base-Backbone interact. energy: -0.602 local terms energy: -172.627214 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.038 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: 177 Temperature: 1.050000 Total energy: -618.666252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.666252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.666252 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -166.305 Base-Backbone interact. energy: -1.688 local terms energy: -180.938401 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -43.029 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -593.923307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.923307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.923307 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -184.666 Base-Backbone interact. energy: -1.603 local terms energy: -190.974167 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -57.257 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: 177 Temperature: 1.150000 Total energy: -443.737684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.737684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.737684 (E_RNA) where: Base-Base interactions energy: -288.254 where: short stacking energy: -125.917 Base-Backbone interact. energy: -2.937 local terms energy: -152.545977 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -410.397048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.397048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.397048 (E_RNA) where: Base-Base interactions energy: -271.221 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.816 local terms energy: -138.359909 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -267.146400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.146400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.146400 (E_RNA) where: Base-Base interactions energy: -146.135 where: short stacking energy: -81.386 Base-Backbone interact. energy: -1.626 local terms energy: -119.385415 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -268.799048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.799048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.799048 (E_RNA) where: Base-Base interactions energy: -146.414 where: short stacking energy: -80.392 Base-Backbone interact. energy: 0.764 local terms energy: -123.148799 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -11.489 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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -159.653105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.653105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.653105 (E_RNA) where: Base-Base interactions energy: -63.980 where: short stacking energy: -46.336 Base-Backbone interact. energy: 1.097 local terms energy: -96.770442 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: 5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -716.490455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.490455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.490455 (E_RNA) where: Base-Base interactions energy: -489.498 where: short stacking energy: -222.910 Base-Backbone interact. energy: -0.018 local terms energy: -226.975116 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -706.991504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.991504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.991504 (E_RNA) where: Base-Base interactions energy: -489.275 where: short stacking energy: -190.020 Base-Backbone interact. energy: -0.297 local terms energy: -217.420207 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -57.560 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -636.306949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.306949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.306949 (E_RNA) where: Base-Base interactions energy: -452.474 where: short stacking energy: -172.976 Base-Backbone interact. energy: -1.028 local terms energy: -182.805594 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -618.835497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.835497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.835497 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.044 local terms energy: -181.311511 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -600.918912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.918912 (E_RNA) where: Base-Base interactions energy: -403.911 where: short stacking energy: -175.549 Base-Backbone interact. energy: 1.790 local terms energy: -198.797381 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -437.455195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.455195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.455195 (E_RNA) where: Base-Base interactions energy: -271.547 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.582 local terms energy: -165.325518 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -434.111331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.111331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.111331 (E_RNA) where: Base-Base interactions energy: -289.970 where: short stacking energy: -140.005 Base-Backbone interact. energy: 1.385 local terms energy: -145.526051 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -31.015 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -266.748082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.748082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.748082 (E_RNA) where: Base-Base interactions energy: -133.575 where: short stacking energy: -72.917 Base-Backbone interact. energy: -0.947 local terms energy: -132.226699 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -228.687675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.687675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.687675 (E_RNA) where: Base-Base interactions energy: -100.442 where: short stacking energy: -67.518 Base-Backbone interact. energy: 2.400 local terms energy: -130.645296 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -233.868412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.868412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.868412 (E_RNA) where: Base-Base interactions energy: -129.518 where: short stacking energy: -66.188 Base-Backbone interact. energy: 0.342 local terms energy: -104.692291 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -12.136 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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -707.819536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.819536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.819536 (E_RNA) where: Base-Base interactions energy: -493.844 where: short stacking energy: -209.430 Base-Backbone interact. energy: -0.592 local terms energy: -213.384299 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -653.550900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.550900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.550900 (E_RNA) where: Base-Base interactions energy: -459.807 where: short stacking energy: -180.978 Base-Backbone interact. energy: -0.896 local terms energy: -192.848138 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -678.953201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.953201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.953201 (E_RNA) where: Base-Base interactions energy: -484.742 where: short stacking energy: -197.304 Base-Backbone interact. energy: -0.511 local terms energy: -193.700604 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -64.732 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -619.257589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.257589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.257589 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -167.248 Base-Backbone interact. energy: 1.763 local terms energy: -182.362554 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -43.808 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -603.519745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.519745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519745 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -176.870 Base-Backbone interact. energy: -3.132 local terms energy: -195.371725 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -453.940746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.940746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.940746 (E_RNA) where: Base-Base interactions energy: -297.754 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.399 local terms energy: -155.788057 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -37.851 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: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -454.423109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.423109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.423109 (E_RNA) where: Base-Base interactions energy: -299.378 where: short stacking energy: -134.760 Base-Backbone interact. energy: -1.125 local terms energy: -153.919662 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -235.701690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.701690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.701690 (E_RNA) where: Base-Base interactions energy: -122.774 where: short stacking energy: -56.425 Base-Backbone interact. energy: -1.066 local terms energy: -111.862349 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -14.228 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: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -278.088436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.088436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.088436 (E_RNA) where: Base-Base interactions energy: -162.530 where: short stacking energy: -85.005 Base-Backbone interact. energy: 0.973 local terms energy: -116.532135 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -11.252 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -250.832861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.832861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.832861 (E_RNA) where: Base-Base interactions energy: -146.488 where: short stacking energy: -83.753 Base-Backbone interact. energy: 0.342 local terms energy: -104.686997 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -708.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.929811 (E_RNA) where: Base-Base interactions energy: -501.697 where: short stacking energy: -208.875 Base-Backbone interact. energy: 0.783 local terms energy: -208.015588 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -66.269 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -672.896252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.896252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.896252 (E_RNA) where: Base-Base interactions energy: -470.554 where: short stacking energy: -183.448 Base-Backbone interact. energy: -0.800 local terms energy: -201.542649 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -668.942738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.942738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.942738 (E_RNA) where: Base-Base interactions energy: -458.586 where: short stacking energy: -189.815 Base-Backbone interact. energy: 0.713 local terms energy: -211.070005 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -59.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -626.341267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.341267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.341267 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -165.153 Base-Backbone interact. energy: 0.379 local terms energy: -179.916467 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -597.887348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.887348 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -180.529 Base-Backbone interact. energy: 0.278 local terms energy: -179.436817 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -52.613 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: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -434.263330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.263330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.263330 (E_RNA) where: Base-Base interactions energy: -279.004 where: short stacking energy: -131.845 Base-Backbone interact. energy: 0.545 local terms energy: -155.804118 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -30.088 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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -490.441355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.441355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.441355 (E_RNA) where: Base-Base interactions energy: -334.537 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.411 local terms energy: -155.492609 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -228.954369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.954369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.954369 (E_RNA) where: Base-Base interactions energy: -109.632 where: short stacking energy: -62.509 Base-Backbone interact. energy: -0.515 local terms energy: -118.808100 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: 1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -260.564432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.564432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.564432 (E_RNA) where: Base-Base interactions energy: -138.932 where: short stacking energy: -74.717 Base-Backbone interact. energy: 1.341 local terms energy: -122.974164 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -9.695 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: 180 Temperature: 1.350000 Total energy: -241.026328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.026328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.026328 (E_RNA) where: Base-Base interactions energy: -122.910 where: short stacking energy: -54.231 Base-Backbone interact. energy: -0.280 local terms energy: -117.836307 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -713.646425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.646425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.646425 (E_RNA) where: Base-Base interactions energy: -491.945 where: short stacking energy: -209.364 Base-Backbone interact. energy: -0.300 local terms energy: -221.401371 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -699.838778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.838778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.838778 (E_RNA) where: Base-Base interactions energy: -477.044 where: short stacking energy: -206.840 Base-Backbone interact. energy: -0.206 local terms energy: -222.588867 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -66.343 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: 181 Temperature: 1.000000 Total energy: -640.672226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.672226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.672226 (E_RNA) where: Base-Base interactions energy: -447.125 where: short stacking energy: -174.636 Base-Backbone interact. energy: -1.203 local terms energy: -192.344744 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -51.583 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -627.677122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.677122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.677122 (E_RNA) where: Base-Base interactions energy: -450.002 where: short stacking energy: -165.590 Base-Backbone interact. energy: 0.751 local terms energy: -178.426654 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -49.255 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -579.843568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.843568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843568 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.571 local terms energy: -178.055825 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -54.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -482.849270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.849270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.849270 (E_RNA) where: Base-Base interactions energy: -323.074 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.665 local terms energy: -159.110324 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -41.604 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -412.464312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.464312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.464312 (E_RNA) where: Base-Base interactions energy: -257.379 where: short stacking energy: -123.737 Base-Backbone interact. energy: -2.126 local terms energy: -152.959867 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -245.757414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.757414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.757414 (E_RNA) where: Base-Base interactions energy: -107.601 where: short stacking energy: -65.879 Base-Backbone interact. energy: -1.029 local terms energy: -137.127670 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -192.317316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.317316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.317316 (E_RNA) where: Base-Base interactions energy: -86.989 where: short stacking energy: -53.735 Base-Backbone interact. energy: -0.990 local terms energy: -104.338646 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: 4.264 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: 181 Temperature: 1.350000 Total energy: -246.925028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.925028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.925028 (E_RNA) where: Base-Base interactions energy: -134.783 where: short stacking energy: -66.490 Base-Backbone interact. energy: -0.280 local terms energy: -111.862182 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -707.661116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.661116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.661116 (E_RNA) where: Base-Base interactions energy: -490.068 where: short stacking energy: -205.920 Base-Backbone interact. energy: -0.017 local terms energy: -217.576400 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -64.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -684.163362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.163362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.163362 (E_RNA) where: Base-Base interactions energy: -475.554 where: short stacking energy: -202.224 Base-Backbone interact. energy: -0.008 local terms energy: -208.601170 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -64.293 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -650.478513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.478513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.478513 (E_RNA) where: Base-Base interactions energy: -455.639 where: short stacking energy: -182.610 Base-Backbone interact. energy: 0.251 local terms energy: -195.090338 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -55.130 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -616.221790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.221790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.221790 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -166.541 Base-Backbone interact. energy: 2.361 local terms energy: -183.769087 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.708 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -597.765203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765203 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.498 local terms energy: -185.686448 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -494.491979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.491979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.491979 (E_RNA) where: Base-Base interactions energy: -326.128 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.863 local terms energy: -167.501859 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -446.637211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.637211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.637211 (E_RNA) where: Base-Base interactions energy: -301.361 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.972 local terms energy: -144.305103 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -254.096291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.096291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.096291 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -61.790 Base-Backbone interact. energy: -0.707 local terms energy: -140.643994 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -247.560746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.560746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.560746 (E_RNA) where: Base-Base interactions energy: -146.466 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.649 local terms energy: -100.446206 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -1.331 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -158.818375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.818375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.818375 (E_RNA) where: Base-Base interactions energy: -49.613 where: short stacking energy: -41.146 Base-Backbone interact. energy: -0.522 local terms energy: -108.683983 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: 1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -714.236284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.236284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.236284 (E_RNA) where: Base-Base interactions energy: -506.146 where: short stacking energy: -211.841 Base-Backbone interact. energy: -0.038 local terms energy: -208.052268 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -701.014478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.014478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.014478 (E_RNA) where: Base-Base interactions energy: -495.685 where: short stacking energy: -195.255 Base-Backbone interact. energy: 0.899 local terms energy: -206.229062 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -663.280459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.280459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.280459 (E_RNA) where: Base-Base interactions energy: -463.826 where: short stacking energy: -184.046 Base-Backbone interact. energy: -0.494 local terms energy: -198.959943 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -609.874518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.874518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.874518 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.201 local terms energy: -186.033610 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.911 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: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -574.244464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.244464 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.528 local terms energy: -169.062240 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -38.919 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -448.789037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.789037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.789037 (E_RNA) where: Base-Base interactions energy: -283.585 where: short stacking energy: -140.772 Base-Backbone interact. energy: 1.265 local terms energy: -166.469031 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -461.218208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.218208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.218208 (E_RNA) where: Base-Base interactions energy: -314.719 where: short stacking energy: -148.306 Base-Backbone interact. energy: 0.521 local terms energy: -147.020375 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -278.502108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.502108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.502108 (E_RNA) where: Base-Base interactions energy: -158.783 where: short stacking energy: -79.132 Base-Backbone interact. energy: -0.308 local terms energy: -119.411916 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -282.927987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.927987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.927987 (E_RNA) where: Base-Base interactions energy: -157.647 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.384 local terms energy: -124.897164 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -194.198209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.198209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.198209 (E_RNA) where: Base-Base interactions energy: -75.737 where: short stacking energy: -61.055 Base-Backbone interact. energy: -0.637 local terms energy: -117.823622 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -4.955 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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -714.117346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.117346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.117346 (E_RNA) where: Base-Base interactions energy: -498.305 where: short stacking energy: -204.631 Base-Backbone interact. energy: -0.561 local terms energy: -215.251384 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -63.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -681.714674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.714674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.714674 (E_RNA) where: Base-Base interactions energy: -481.662 where: short stacking energy: -193.089 Base-Backbone interact. energy: -0.081 local terms energy: -199.971520 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -60.214 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -632.583195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.583195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.583195 (E_RNA) where: Base-Base interactions energy: -444.218 where: short stacking energy: -176.880 Base-Backbone interact. energy: 1.378 local terms energy: -189.743418 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -44.489 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -616.027390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.027390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.027390 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -182.705 Base-Backbone interact. energy: -0.054 local terms energy: -188.970471 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -57.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -577.864290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.864290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.864290 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -171.510 Base-Backbone interact. energy: 5.194 local terms energy: -177.656045 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -51.280 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -445.147590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.147590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.147590 (E_RNA) where: Base-Base interactions energy: -275.049 where: short stacking energy: -130.923 Base-Backbone interact. energy: 0.386 local terms energy: -170.485372 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -420.607223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.607223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.607223 (E_RNA) where: Base-Base interactions energy: -269.518 where: short stacking energy: -109.984 Base-Backbone interact. energy: 0.166 local terms energy: -151.255854 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -303.337915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.337915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.337915 (E_RNA) where: Base-Base interactions energy: -171.346 where: short stacking energy: -87.540 Base-Backbone interact. energy: 0.922 local terms energy: -132.914412 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -252.868305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.868305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.868305 (E_RNA) where: Base-Base interactions energy: -141.514 where: short stacking energy: -80.103 Base-Backbone interact. energy: -1.808 local terms energy: -109.546615 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -5.838 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -172.871501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.871501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.871501 (E_RNA) where: Base-Base interactions energy: -56.305 where: short stacking energy: -53.320 Base-Backbone interact. energy: -0.292 local terms energy: -116.274790 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -0.093 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -715.375913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.375913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.375913 (E_RNA) where: Base-Base interactions energy: -504.512 where: short stacking energy: -205.489 Base-Backbone interact. energy: -0.048 local terms energy: -210.816594 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -62.509 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -680.299098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.299098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.299098 (E_RNA) where: Base-Base interactions energy: -483.059 where: short stacking energy: -196.701 Base-Backbone interact. energy: -0.162 local terms energy: -197.078091 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -640.736216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.736216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.736216 (E_RNA) where: Base-Base interactions energy: -452.513 where: short stacking energy: -180.676 Base-Backbone interact. energy: 1.311 local terms energy: -189.534567 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.728 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: 185 Temperature: 1.050000 Total energy: -601.100462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.100462 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -177.767 Base-Backbone interact. energy: 1.327 local terms energy: -183.655998 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -580.776368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776368 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -162.376 Base-Backbone interact. energy: 2.104 local terms energy: -174.605822 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -451.310012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.310012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.310012 (E_RNA) where: Base-Base interactions energy: -282.513 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.734 local terms energy: -168.063495 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -33.806 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -433.861990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.861990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.861990 (E_RNA) where: Base-Base interactions energy: -267.464 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.975 local terms energy: -165.423412 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -281.275752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.275752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.275752 (E_RNA) where: Base-Base interactions energy: -159.630 where: short stacking energy: -77.269 Base-Backbone interact. energy: -0.352 local terms energy: -121.293863 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -264.394072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.394072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.394072 (E_RNA) where: Base-Base interactions energy: -134.821 where: short stacking energy: -72.823 Base-Backbone interact. energy: -1.709 local terms energy: -127.864488 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -178.798686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.798686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.798686 (E_RNA) where: Base-Base interactions energy: -57.430 where: short stacking energy: -48.127 Base-Backbone interact. energy: 0.640 local terms energy: -122.008019 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: 5.060 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: 186 Temperature: 0.900000 Total energy: -700.091344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.091344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.091344 (E_RNA) where: Base-Base interactions energy: -490.515 where: short stacking energy: -198.662 Base-Backbone interact. energy: -0.097 local terms energy: -209.478869 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -59.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -696.940438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.940438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.940438 (E_RNA) where: Base-Base interactions energy: -494.895 where: short stacking energy: -209.195 Base-Backbone interact. energy: -1.015 local terms energy: -201.030302 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -66.425 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -633.292213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.292213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.292213 (E_RNA) where: Base-Base interactions energy: -450.043 where: short stacking energy: -178.589 Base-Backbone interact. energy: -0.497 local terms energy: -182.751486 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -610.692191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.692191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692191 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -182.152 Base-Backbone interact. energy: -1.075 local terms energy: -183.924764 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -52.982 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -589.292898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292898 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -179.095 Base-Backbone interact. energy: 3.204 local terms energy: -180.526394 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.923 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -451.629531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.629531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.629531 (E_RNA) where: Base-Base interactions energy: -301.890 where: short stacking energy: -137.376 Base-Backbone interact. energy: -2.454 local terms energy: -147.285676 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -428.443908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.443908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.443908 (E_RNA) where: Base-Base interactions energy: -271.779 where: short stacking energy: -128.737 Base-Backbone interact. energy: 1.618 local terms energy: -158.282862 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -297.843457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.843457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.843457 (E_RNA) where: Base-Base interactions energy: -169.511 where: short stacking energy: -84.102 Base-Backbone interact. energy: -0.723 local terms energy: -127.610116 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -12.805 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -274.367741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.367741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.367741 (E_RNA) where: Base-Base interactions energy: -151.876 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.555 local terms energy: -121.936177 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -15.921 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -160.683978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.683978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.683978 (E_RNA) where: Base-Base interactions energy: -58.077 where: short stacking energy: -42.435 Base-Backbone interact. energy: -0.054 local terms energy: -102.553120 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -19.576 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -709.531328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.531328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.531328 (E_RNA) where: Base-Base interactions energy: -495.166 where: short stacking energy: -208.934 Base-Backbone interact. energy: -0.124 local terms energy: -214.241529 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -65.918 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -693.722558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.722558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.722558 (E_RNA) where: Base-Base interactions energy: -486.156 where: short stacking energy: -211.489 Base-Backbone interact. energy: -0.730 local terms energy: -206.837282 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -635.260053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.260053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.260053 (E_RNA) where: Base-Base interactions energy: -446.304 where: short stacking energy: -185.255 Base-Backbone interact. energy: -0.543 local terms energy: -188.412203 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -598.820260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.820260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.820260 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.882 local terms energy: -179.326537 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -601.753194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.753194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.753194 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.539 local terms energy: -174.161338 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -401.929528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.929528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.929528 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -115.884 Base-Backbone interact. energy: -1.708 local terms energy: -151.370231 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -32.440 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: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -432.235155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.235155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.235155 (E_RNA) where: Base-Base interactions energy: -285.473 where: short stacking energy: -119.447 Base-Backbone interact. energy: 5.229 local terms energy: -151.991224 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.051 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -273.417653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.417653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.417653 (E_RNA) where: Base-Base interactions energy: -141.250 where: short stacking energy: -75.872 Base-Backbone interact. energy: -1.039 local terms energy: -131.128994 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -272.976045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.976045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.976045 (E_RNA) where: Base-Base interactions energy: -155.875 where: short stacking energy: -73.279 Base-Backbone interact. energy: 1.194 local terms energy: -118.294511 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -165.061106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.061106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.061106 (E_RNA) where: Base-Base interactions energy: -64.737 where: short stacking energy: -41.602 Base-Backbone interact. energy: -0.273 local terms energy: -100.051293 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -720.863836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.863836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.863836 (E_RNA) where: Base-Base interactions energy: -496.359 where: short stacking energy: -217.696 Base-Backbone interact. energy: -0.055 local terms energy: -224.449285 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -67.626 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: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -684.450782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.450782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.450782 (E_RNA) where: Base-Base interactions energy: -496.453 where: short stacking energy: -204.432 Base-Backbone interact. energy: -0.309 local terms energy: -187.689410 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -640.541432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.541432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.541432 (E_RNA) where: Base-Base interactions energy: -459.626 where: short stacking energy: -183.190 Base-Backbone interact. energy: -0.411 local terms energy: -180.504877 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -580.817504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817504 (E_RNA) where: Base-Base interactions energy: -393.442 where: short stacking energy: -168.863 Base-Backbone interact. energy: -2.728 local terms energy: -184.647401 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -604.792356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.792356 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -180.459 Base-Backbone interact. energy: -0.431 local terms energy: -181.722393 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -401.046474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.046474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.046474 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.884 local terms energy: -145.805845 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -443.364298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.364298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.364298 (E_RNA) where: Base-Base interactions energy: -299.450 where: short stacking energy: -127.021 Base-Backbone interact. energy: -1.599 local terms energy: -142.315317 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -286.050345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.050345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.050345 (E_RNA) where: Base-Base interactions energy: -153.122 where: short stacking energy: -89.916 Base-Backbone interact. energy: 2.353 local terms energy: -135.281460 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -260.684554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.684554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.684554 (E_RNA) where: Base-Base interactions energy: -145.904 where: short stacking energy: -79.883 Base-Backbone interact. energy: -0.353 local terms energy: -114.427434 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -165.922790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.922790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.922790 (E_RNA) where: Base-Base interactions energy: -59.622 where: short stacking energy: -43.768 Base-Backbone interact. energy: -0.258 local terms energy: -106.042489 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: 9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -693.757729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.757729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.757729 (E_RNA) where: Base-Base interactions energy: -483.393 where: short stacking energy: -201.555 Base-Backbone interact. energy: -0.088 local terms energy: -210.276489 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -62.167 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -693.700300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.700300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.700300 (E_RNA) where: Base-Base interactions energy: -490.325 where: short stacking energy: -190.372 Base-Backbone interact. energy: -0.300 local terms energy: -203.074885 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -645.123228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.123228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.123228 (E_RNA) where: Base-Base interactions energy: -451.588 where: short stacking energy: -184.174 Base-Backbone interact. energy: -1.057 local terms energy: -192.479003 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -49.294 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: 189 Temperature: 1.050000 Total energy: -625.953016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.953016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.953016 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -188.152 Base-Backbone interact. energy: -0.090 local terms energy: -194.649997 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -559.876985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.876985 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.289 local terms energy: -163.865687 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -432.806208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.806208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.806208 (E_RNA) where: Base-Base interactions energy: -277.054 where: short stacking energy: -134.614 Base-Backbone interact. energy: 0.227 local terms energy: -155.979791 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -422.029022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.029022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.029022 (E_RNA) where: Base-Base interactions energy: -269.249 where: short stacking energy: -112.512 Base-Backbone interact. energy: 0.380 local terms energy: -153.160074 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -22.194 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: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -286.746666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.746666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.746666 (E_RNA) where: Base-Base interactions energy: -162.218 where: short stacking energy: -96.656 Base-Backbone interact. energy: -0.844 local terms energy: -123.684655 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -281.580598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.580598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.580598 (E_RNA) where: Base-Base interactions energy: -153.397 where: short stacking energy: -57.939 Base-Backbone interact. energy: -1.157 local terms energy: -127.026272 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -175.915519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.915519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.915519 (E_RNA) where: Base-Base interactions energy: -69.726 where: short stacking energy: -52.578 Base-Backbone interact. energy: 1.478 local terms energy: -107.667591 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: 3.031 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -697.990714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.990714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.990714 (E_RNA) where: Base-Base interactions energy: -485.140 where: short stacking energy: -209.126 Base-Backbone interact. energy: -0.050 local terms energy: -212.800856 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -694.800114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.800114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.800114 (E_RNA) where: Base-Base interactions energy: -488.522 where: short stacking energy: -203.813 Base-Backbone interact. energy: -0.265 local terms energy: -206.012681 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -59.536 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: 190 Temperature: 1.000000 Total energy: -662.904979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.904979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.904979 (E_RNA) where: Base-Base interactions energy: -468.028 where: short stacking energy: -177.527 Base-Backbone interact. energy: -2.699 local terms energy: -192.178078 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -599.515185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.515185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.515185 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -175.458 Base-Backbone interact. energy: -0.595 local terms energy: -187.988197 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.096 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -584.281160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.281160 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -167.250 Base-Backbone interact. energy: 0.499 local terms energy: -186.316983 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -425.943730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.943730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.943730 (E_RNA) where: Base-Base interactions energy: -265.706 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.764 local terms energy: -159.474108 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -437.321890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.321890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.321890 (E_RNA) where: Base-Base interactions energy: -284.784 where: short stacking energy: -130.716 Base-Backbone interact. energy: 1.594 local terms energy: -154.132435 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -306.483765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.483765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.483765 (E_RNA) where: Base-Base interactions energy: -174.124 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.016 local terms energy: -132.343167 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -286.415365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.415365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.415365 (E_RNA) where: Base-Base interactions energy: -152.456 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.730 local terms energy: -133.229296 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -171.802684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.802684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.802684 (E_RNA) where: Base-Base interactions energy: -62.979 where: short stacking energy: -43.701 Base-Backbone interact. energy: -0.316 local terms energy: -108.507893 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -695.159725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.159725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.159725 (E_RNA) where: Base-Base interactions energy: -490.570 where: short stacking energy: -206.131 Base-Backbone interact. energy: -0.648 local terms energy: -203.941570 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -697.172313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.172313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.172313 (E_RNA) where: Base-Base interactions energy: -487.085 where: short stacking energy: -201.993 Base-Backbone interact. energy: -0.033 local terms energy: -210.054287 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -62.437 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -662.582794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.582794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.582794 (E_RNA) where: Base-Base interactions energy: -470.611 where: short stacking energy: -189.290 Base-Backbone interact. energy: 0.705 local terms energy: -192.676363 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -54.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -589.287159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.287159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287159 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -170.386 Base-Backbone interact. energy: 0.364 local terms energy: -176.665774 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -602.551568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.551568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.551568 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -188.549 Base-Backbone interact. energy: 0.158 local terms energy: -179.598678 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -54.726 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -464.297188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.297188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.297188 (E_RNA) where: Base-Base interactions energy: -296.694 where: short stacking energy: -139.850 Base-Backbone interact. energy: 0.619 local terms energy: -168.221490 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -408.838767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.838767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.838767 (E_RNA) where: Base-Base interactions energy: -258.714 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.724 local terms energy: -149.401453 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -271.560794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.560794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.560794 (E_RNA) where: Base-Base interactions energy: -152.382 where: short stacking energy: -77.504 Base-Backbone interact. energy: 1.074 local terms energy: -120.252560 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -10.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -324.625110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.625110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.625110 (E_RNA) where: Base-Base interactions energy: -182.778 where: short stacking energy: -87.924 Base-Backbone interact. energy: -0.336 local terms energy: -141.511421 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.712 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -163.170811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.170811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.170811 (E_RNA) where: Base-Base interactions energy: -69.576 where: short stacking energy: -61.152 Base-Backbone interact. energy: 1.220 local terms energy: -94.814810 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -703.034218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.034218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.034218 (E_RNA) where: Base-Base interactions energy: -497.226 where: short stacking energy: -197.140 Base-Backbone interact. energy: -0.196 local terms energy: -205.611733 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -691.703150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.703150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.703150 (E_RNA) where: Base-Base interactions energy: -491.816 where: short stacking energy: -200.290 Base-Backbone interact. energy: -0.011 local terms energy: -199.876675 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -666.965166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.965166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.965166 (E_RNA) where: Base-Base interactions energy: -476.599 where: short stacking energy: -189.027 Base-Backbone interact. energy: 0.626 local terms energy: -190.992295 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -620.590484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.590484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.590484 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -171.475 Base-Backbone interact. energy: 0.665 local terms energy: -195.888227 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -45.620 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: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -599.603711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.603711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603711 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.303 local terms energy: -195.298098 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -492.997330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.997330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.997330 (E_RNA) where: Base-Base interactions energy: -336.750 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.093 local terms energy: -156.153683 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -433.088504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.088504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.088504 (E_RNA) where: Base-Base interactions energy: -288.857 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.801 local terms energy: -143.430280 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -285.214577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.214577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.214577 (E_RNA) where: Base-Base interactions energy: -155.597 where: short stacking energy: -87.005 Base-Backbone interact. energy: -0.656 local terms energy: -128.962071 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -310.687076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.687076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.687076 (E_RNA) where: Base-Base interactions energy: -179.480 where: short stacking energy: -88.715 Base-Backbone interact. energy: -1.054 local terms energy: -130.152844 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -168.881196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.881196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.881196 (E_RNA) where: Base-Base interactions energy: -59.249 where: short stacking energy: -51.698 Base-Backbone interact. energy: -0.411 local terms energy: -109.221282 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: 6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -703.186463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.186463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.186463 (E_RNA) where: Base-Base interactions energy: -486.282 where: short stacking energy: -205.505 Base-Backbone interact. energy: -2.438 local terms energy: -214.466561 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -61.569 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -696.422181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.422181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.422181 (E_RNA) where: Base-Base interactions energy: -489.985 where: short stacking energy: -201.247 Base-Backbone interact. energy: -0.077 local terms energy: -206.360380 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -62.350 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -653.530389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.530389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.530389 (E_RNA) where: Base-Base interactions energy: -464.531 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.290 local terms energy: -188.709036 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -600.738633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.738633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.738633 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.684 local terms energy: -181.342649 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -615.705641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.705641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.705641 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -179.490 Base-Backbone interact. energy: 2.357 local terms energy: -195.288260 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -495.599146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.599146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.599146 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.225 local terms energy: -150.289088 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -445.802924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.802924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.802924 (E_RNA) where: Base-Base interactions energy: -282.009 where: short stacking energy: -125.644 Base-Backbone interact. energy: -0.506 local terms energy: -163.288145 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -292.148739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.148739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.148739 (E_RNA) where: Base-Base interactions energy: -149.327 where: short stacking energy: -73.796 Base-Backbone interact. energy: 0.584 local terms energy: -143.405014 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -14.918 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -262.756886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.756886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.756886 (E_RNA) where: Base-Base interactions energy: -147.208 where: short stacking energy: -70.352 Base-Backbone interact. energy: -1.762 local terms energy: -113.787762 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -1.803 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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -170.258866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.258866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.258866 (E_RNA) where: Base-Base interactions energy: -69.214 where: short stacking energy: -48.055 Base-Backbone interact. energy: -0.532 local terms energy: -100.512972 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: 7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -720.995536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.995536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.995536 (E_RNA) where: Base-Base interactions energy: -509.657 where: short stacking energy: -218.035 Base-Backbone interact. energy: -0.256 local terms energy: -211.082409 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -64.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -689.445230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.445230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.445230 (E_RNA) where: Base-Base interactions energy: -477.885 where: short stacking energy: -198.644 Base-Backbone interact. energy: -0.007 local terms energy: -211.553653 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -65.601 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: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -657.111943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.111943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.111943 (E_RNA) where: Base-Base interactions energy: -466.531 where: short stacking energy: -182.933 Base-Backbone interact. energy: -0.536 local terms energy: -190.045243 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -596.176193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.176193 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -168.019 Base-Backbone interact. energy: -1.015 local terms energy: -175.765002 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.085 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: 194 Temperature: 1.100000 Total energy: -621.587432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.587432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.587432 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -177.204 Base-Backbone interact. energy: 1.018 local terms energy: -185.106696 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -441.251816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.251816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.251816 (E_RNA) where: Base-Base interactions energy: -291.267 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.705 local terms energy: -149.280241 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -31.178 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -411.184635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.184635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.184635 (E_RNA) where: Base-Base interactions energy: -271.994 where: short stacking energy: -132.351 Base-Backbone interact. energy: -1.158 local terms energy: -138.031905 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -26.691 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -317.827403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.827403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.827403 (E_RNA) where: Base-Base interactions energy: -172.533 where: short stacking energy: -84.718 Base-Backbone interact. energy: -1.284 local terms energy: -144.010170 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -18.094 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: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -269.031913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.031913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.031913 (E_RNA) where: Base-Base interactions energy: -129.478 where: short stacking energy: -82.652 Base-Backbone interact. energy: -0.585 local terms energy: -138.969241 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -14.961 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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -186.056565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.056565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.056565 (E_RNA) where: Base-Base interactions energy: -74.278 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.404 local terms energy: -111.375165 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -695.015812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.015812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.015812 (E_RNA) where: Base-Base interactions energy: -475.443 where: short stacking energy: -191.901 Base-Backbone interact. energy: -0.684 local terms energy: -218.889179 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -62.403 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: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -699.743192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.743192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.743192 (E_RNA) where: Base-Base interactions energy: -497.743 where: short stacking energy: -209.795 Base-Backbone interact. energy: -0.154 local terms energy: -201.846423 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -61.239 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: 195 Temperature: 1.000000 Total energy: -652.904692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.904692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.904692 (E_RNA) where: Base-Base interactions energy: -472.099 where: short stacking energy: -188.057 Base-Backbone interact. energy: -0.223 local terms energy: -180.582645 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -57.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -613.081103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.081103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.081103 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.130 local terms energy: -197.173645 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -61.065 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -604.452759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.452759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.452759 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -167.525 Base-Backbone interact. energy: 0.084 local terms energy: -177.501732 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.913 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: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -481.668971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.668971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.668971 (E_RNA) where: Base-Base interactions energy: -322.564 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.852 local terms energy: -158.252987 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -39.638 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -427.192596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.192596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.192596 (E_RNA) where: Base-Base interactions energy: -274.914 where: short stacking energy: -114.893 Base-Backbone interact. energy: -1.077 local terms energy: -151.201777 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -23.768 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -285.756411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.756411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.756411 (E_RNA) where: Base-Base interactions energy: -174.471 where: short stacking energy: -73.170 Base-Backbone interact. energy: -0.675 local terms energy: -110.610586 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -279.076651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.076651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.076651 (E_RNA) where: Base-Base interactions energy: -146.334 where: short stacking energy: -78.191 Base-Backbone interact. energy: -1.870 local terms energy: -130.872652 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -166.242785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.242785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.242785 (E_RNA) where: Base-Base interactions energy: -56.710 where: short stacking energy: -53.855 Base-Backbone interact. energy: -0.575 local terms energy: -108.957385 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -704.233679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.233679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.233679 (E_RNA) where: Base-Base interactions energy: -485.630 where: short stacking energy: -208.573 Base-Backbone interact. energy: -0.830 local terms energy: -217.774194 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -692.611240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.611240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.611240 (E_RNA) where: Base-Base interactions energy: -481.800 where: short stacking energy: -206.257 Base-Backbone interact. energy: -0.008 local terms energy: -210.802882 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -656.208637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.208637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.208637 (E_RNA) where: Base-Base interactions energy: -462.943 where: short stacking energy: -179.530 Base-Backbone interact. energy: -1.474 local terms energy: -191.791072 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -601.213070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.213070 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -179.051 Base-Backbone interact. energy: -0.343 local terms energy: -186.666713 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -606.294262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.294262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294262 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.930 local terms energy: -168.802690 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -42.306 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -486.964846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.964846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.964846 (E_RNA) where: Base-Base interactions energy: -324.332 where: short stacking energy: -144.035 Base-Backbone interact. energy: 2.466 local terms energy: -165.098831 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -448.942753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.942753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.942753 (E_RNA) where: Base-Base interactions energy: -291.755 where: short stacking energy: -131.878 Base-Backbone interact. energy: 0.528 local terms energy: -157.716505 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -280.841254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.841254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.841254 (E_RNA) where: Base-Base interactions energy: -157.385 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.574 local terms energy: -122.882607 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -275.706124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.706124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.706124 (E_RNA) where: Base-Base interactions energy: -144.430 where: short stacking energy: -76.487 Base-Backbone interact. energy: -0.068 local terms energy: -131.207693 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -15.654 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -161.760704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.760704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.760704 (E_RNA) where: Base-Base interactions energy: -49.795 where: short stacking energy: -47.498 Base-Backbone interact. energy: 3.391 local terms energy: -115.356573 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: 6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -717.434239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.434239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.434239 (E_RNA) where: Base-Base interactions energy: -498.677 where: short stacking energy: -214.286 Base-Backbone interact. energy: -0.013 local terms energy: -218.744234 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -65.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -698.693186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.693186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.693186 (E_RNA) where: Base-Base interactions energy: -489.773 where: short stacking energy: -206.855 Base-Backbone interact. energy: 0.270 local terms energy: -209.190308 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -650.543663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.543663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.543663 (E_RNA) where: Base-Base interactions energy: -458.982 where: short stacking energy: -184.074 Base-Backbone interact. energy: -0.918 local terms energy: -190.643614 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -610.542255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.542255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.542255 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.344 local terms energy: -195.729828 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -54.958 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: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -621.240190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.240190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.240190 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.360 local terms energy: -194.902960 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -58.053 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -501.253675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.253675 (E_RNA) where: Base-Base interactions energy: -329.985 where: short stacking energy: -145.845 Base-Backbone interact. energy: -0.337 local terms energy: -170.931903 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -41.157 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -400.081051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.081051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.081051 (E_RNA) where: Base-Base interactions energy: -277.079 where: short stacking energy: -124.250 Base-Backbone interact. energy: 2.593 local terms energy: -125.595348 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -24.412 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -298.099077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.099077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.099077 (E_RNA) where: Base-Base interactions energy: -158.580 where: short stacking energy: -88.821 Base-Backbone interact. energy: -0.441 local terms energy: -139.078018 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -22.780 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -257.235933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.235933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.235933 (E_RNA) where: Base-Base interactions energy: -132.941 where: short stacking energy: -64.871 Base-Backbone interact. energy: -0.977 local terms energy: -123.318033 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -172.774945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.774945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.774945 (E_RNA) where: Base-Base interactions energy: -66.028 where: short stacking energy: -61.678 Base-Backbone interact. energy: -0.591 local terms energy: -106.155912 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -11.207 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -700.755847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.755847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.755847 (E_RNA) where: Base-Base interactions energy: -492.555 where: short stacking energy: -205.587 Base-Backbone interact. energy: 1.877 local terms energy: -210.077690 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -60.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -690.219479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.219479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.219479 (E_RNA) where: Base-Base interactions energy: -478.937 where: short stacking energy: -202.689 Base-Backbone interact. energy: -0.057 local terms energy: -211.225863 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -663.267412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.267412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.267412 (E_RNA) where: Base-Base interactions energy: -462.927 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.434 local terms energy: -199.905633 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -604.966583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966583 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -183.407 Base-Backbone interact. energy: -0.067 local terms energy: -179.469419 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -634.775894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.775894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.775894 (E_RNA) where: Base-Base interactions energy: -442.981 where: short stacking energy: -177.175 Base-Backbone interact. energy: 0.208 local terms energy: -192.002809 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -517.991271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.991271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.991271 (E_RNA) where: Base-Base interactions energy: -335.100 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.098 local terms energy: -182.793422 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -43.971 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: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -427.879676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.879676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.879676 (E_RNA) where: Base-Base interactions energy: -274.078 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.365 local terms energy: -153.436480 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -302.646725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.646725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.646725 (E_RNA) where: Base-Base interactions energy: -178.114 where: short stacking energy: -86.563 Base-Backbone interact. energy: 0.692 local terms energy: -125.224928 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -252.892723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.892723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.892723 (E_RNA) where: Base-Base interactions energy: -131.557 where: short stacking energy: -66.785 Base-Backbone interact. energy: -1.340 local terms energy: -119.996137 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -164.200846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.200846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.200846 (E_RNA) where: Base-Base interactions energy: -47.140 where: short stacking energy: -35.947 Base-Backbone interact. energy: -1.495 local terms energy: -115.565350 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -706.965403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.965403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.965403 (E_RNA) where: Base-Base interactions energy: -490.667 where: short stacking energy: -201.063 Base-Backbone interact. energy: -0.640 local terms energy: -215.658695 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -65.658 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -692.356209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.356209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.356209 (E_RNA) where: Base-Base interactions energy: -494.223 where: short stacking energy: -212.739 Base-Backbone interact. energy: -0.007 local terms energy: -198.126195 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -65.468 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: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -658.916587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.916587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.916587 (E_RNA) where: Base-Base interactions energy: -474.051 where: short stacking energy: -174.817 Base-Backbone interact. energy: 4.628 local terms energy: -189.494363 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -659.597774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.597774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.597774 (E_RNA) where: Base-Base interactions energy: -468.464 where: short stacking energy: -178.858 Base-Backbone interact. energy: -0.586 local terms energy: -190.547629 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -602.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.774698 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.158 local terms energy: -181.495855 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -518.349804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.349804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.349804 (E_RNA) where: Base-Base interactions energy: -347.113 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.708 local terms energy: -170.528793 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -433.799682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.799682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.799682 (E_RNA) where: Base-Base interactions energy: -292.796 where: short stacking energy: -134.492 Base-Backbone interact. energy: -1.718 local terms energy: -139.285512 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -22.206 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -296.932907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.932907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.932907 (E_RNA) where: Base-Base interactions energy: -158.510 where: short stacking energy: -88.173 Base-Backbone interact. energy: 0.225 local terms energy: -138.648135 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -254.134616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.134616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.134616 (E_RNA) where: Base-Base interactions energy: -136.707 where: short stacking energy: -74.611 Base-Backbone interact. energy: 3.762 local terms energy: -121.189793 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -6.654 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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -172.479030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.479030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.479030 (E_RNA) where: Base-Base interactions energy: -63.145 where: short stacking energy: -62.265 Base-Backbone interact. energy: -1.558 local terms energy: -107.776479 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: 1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -712.589471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.589471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.589471 (E_RNA) where: Base-Base interactions energy: -480.622 where: short stacking energy: -201.103 Base-Backbone interact. energy: 0.179 local terms energy: -232.146448 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -699.769068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.769068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.769068 (E_RNA) where: Base-Base interactions energy: -500.153 where: short stacking energy: -200.618 Base-Backbone interact. energy: -0.086 local terms energy: -199.530339 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -650.778077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.778077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.778077 (E_RNA) where: Base-Base interactions energy: -477.321 where: short stacking energy: -185.352 Base-Backbone interact. energy: 0.949 local terms energy: -174.405184 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -648.672157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.672157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.672157 (E_RNA) where: Base-Base interactions energy: -453.251 where: short stacking energy: -181.802 Base-Backbone interact. energy: -0.012 local terms energy: -195.408780 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -52.349 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -587.717179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.717179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.717179 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -178.831 Base-Backbone interact. energy: 0.464 local terms energy: -184.492847 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -503.876130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.876130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.876130 (E_RNA) where: Base-Base interactions energy: -344.498 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.125 local terms energy: -159.252996 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -432.199858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.199858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.199858 (E_RNA) where: Base-Base interactions energy: -259.586 where: short stacking energy: -121.709 Base-Backbone interact. energy: -0.436 local terms energy: -172.178614 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -29.295 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -287.229618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.229618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.229618 (E_RNA) where: Base-Base interactions energy: -163.041 where: short stacking energy: -82.947 Base-Backbone interact. energy: -0.494 local terms energy: -123.694528 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -266.840301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.840301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.840301 (E_RNA) where: Base-Base interactions energy: -150.532 where: short stacking energy: -96.537 Base-Backbone interact. energy: -0.032 local terms energy: -116.275613 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -12.297 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: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -175.797036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.797036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.797036 (E_RNA) where: Base-Base interactions energy: -55.199 where: short stacking energy: -41.313 Base-Backbone interact. energy: 0.931 local terms energy: -121.529778 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: 10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -693.146399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.146399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.146399 (E_RNA) where: Base-Base interactions energy: -488.128 where: short stacking energy: -193.059 Base-Backbone interact. energy: -0.219 local terms energy: -204.799158 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -62.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -708.830986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.830986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.830986 (E_RNA) where: Base-Base interactions energy: -495.793 where: short stacking energy: -205.119 Base-Backbone interact. energy: -0.045 local terms energy: -212.992496 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -61.610 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -670.377819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.377819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.377819 (E_RNA) where: Base-Base interactions energy: -480.152 where: short stacking energy: -184.252 Base-Backbone interact. energy: 1.298 local terms energy: -191.524289 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -664.862364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.862364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.862364 (E_RNA) where: Base-Base interactions energy: -474.542 where: short stacking energy: -188.734 Base-Backbone interact. energy: -0.060 local terms energy: -190.260026 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -587.855406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.855406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855406 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -147.398 Base-Backbone interact. energy: -0.734 local terms energy: -187.681614 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -46.923 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -532.655807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.655807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655807 (E_RNA) where: Base-Base interactions energy: -352.747 where: short stacking energy: -158.603 Base-Backbone interact. energy: -1.314 local terms energy: -178.594752 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -429.953840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.953840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.953840 (E_RNA) where: Base-Base interactions energy: -280.804 where: short stacking energy: -123.367 Base-Backbone interact. energy: 0.606 local terms energy: -149.756231 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -277.972819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.972819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.972819 (E_RNA) where: Base-Base interactions energy: -154.760 where: short stacking energy: -90.056 Base-Backbone interact. energy: -1.397 local terms energy: -121.815773 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -7.049 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: 201 Temperature: 1.300000 Total energy: -275.113716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.113716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.113716 (E_RNA) where: Base-Base interactions energy: -139.528 where: short stacking energy: -78.352 Base-Backbone interact. energy: -1.272 local terms energy: -134.313012 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -183.721493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.721493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.721493 (E_RNA) where: Base-Base interactions energy: -67.890 where: short stacking energy: -48.643 Base-Backbone interact. energy: -0.175 local terms energy: -115.657162 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -704.385815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.385815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.385815 (E_RNA) where: Base-Base interactions energy: -487.226 where: short stacking energy: -202.569 Base-Backbone interact. energy: -0.590 local terms energy: -216.570007 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -703.977354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.977354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.977354 (E_RNA) where: Base-Base interactions energy: -493.545 where: short stacking energy: -208.343 Base-Backbone interact. energy: -0.103 local terms energy: -210.329910 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -63.985 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: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -670.082547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.082547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.082547 (E_RNA) where: Base-Base interactions energy: -480.419 where: short stacking energy: -194.315 Base-Backbone interact. energy: -0.131 local terms energy: -189.533212 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -654.102105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.102105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.102105 (E_RNA) where: Base-Base interactions energy: -485.643 where: short stacking energy: -176.096 Base-Backbone interact. energy: 1.850 local terms energy: -170.309558 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -54.310 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -597.988468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.988468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988468 (E_RNA) where: Base-Base interactions energy: -401.439 where: short stacking energy: -172.416 Base-Backbone interact. energy: 0.104 local terms energy: -196.654201 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -523.469560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.469560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.469560 (E_RNA) where: Base-Base interactions energy: -353.872 where: short stacking energy: -145.826 Base-Backbone interact. energy: 0.561 local terms energy: -170.158322 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -420.105121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.105121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.105121 (E_RNA) where: Base-Base interactions energy: -271.582 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.476 local terms energy: -148.046421 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -261.956647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.956647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.956647 (E_RNA) where: Base-Base interactions energy: -133.184 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.237 local terms energy: -128.536210 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -16.622 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -268.632423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.632423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.632423 (E_RNA) where: Base-Base interactions energy: -140.418 where: short stacking energy: -75.438 Base-Backbone interact. energy: 1.874 local terms energy: -130.089148 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -162.463354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.463354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.463354 (E_RNA) where: Base-Base interactions energy: -47.090 where: short stacking energy: -43.233 Base-Backbone interact. energy: 0.165 local terms energy: -115.538376 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -708.972998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.972998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.972998 (E_RNA) where: Base-Base interactions energy: -499.787 where: short stacking energy: -203.094 Base-Backbone interact. energy: -0.230 local terms energy: -208.955328 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -697.663323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.663323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.663323 (E_RNA) where: Base-Base interactions energy: -489.859 where: short stacking energy: -208.528 Base-Backbone interact. energy: -0.006 local terms energy: -207.798482 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -68.435 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: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -682.678830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.678830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.678830 (E_RNA) where: Base-Base interactions energy: -484.493 where: short stacking energy: -198.750 Base-Backbone interact. energy: -0.336 local terms energy: -197.849606 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -62.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -627.931216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.931216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.931216 (E_RNA) where: Base-Base interactions energy: -452.681 where: short stacking energy: -167.179 Base-Backbone interact. energy: -1.982 local terms energy: -173.268463 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -45.595 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -592.950465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.950465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950465 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -174.385 Base-Backbone interact. energy: 0.689 local terms energy: -172.627321 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -522.858223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.858223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.858223 (E_RNA) where: Base-Base interactions energy: -351.617 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.359 local terms energy: -170.882576 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -440.738185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.738185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.738185 (E_RNA) where: Base-Base interactions energy: -276.131 where: short stacking energy: -133.247 Base-Backbone interact. energy: -0.647 local terms energy: -163.959716 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -277.485892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.485892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.485892 (E_RNA) where: Base-Base interactions energy: -141.337 where: short stacking energy: -78.127 Base-Backbone interact. energy: 0.078 local terms energy: -136.227598 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -13.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -273.097483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.097483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.097483 (E_RNA) where: Base-Base interactions energy: -147.966 where: short stacking energy: -73.822 Base-Backbone interact. energy: 3.234 local terms energy: -128.365489 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -155.096800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.096800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.096800 (E_RNA) where: Base-Base interactions energy: -76.424 where: short stacking energy: -38.503 Base-Backbone interact. energy: -0.087 local terms energy: -78.586082 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: 10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -709.068245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.068245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.068245 (E_RNA) where: Base-Base interactions energy: -500.404 where: short stacking energy: -211.505 Base-Backbone interact. energy: 0.498 local terms energy: -209.162671 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -64.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -694.797303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.797303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.797303 (E_RNA) where: Base-Base interactions energy: -489.713 where: short stacking energy: -189.120 Base-Backbone interact. energy: -0.067 local terms energy: -205.017299 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -60.701 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -689.607458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.607458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.607458 (E_RNA) where: Base-Base interactions energy: -479.224 where: short stacking energy: -191.735 Base-Backbone interact. energy: -0.027 local terms energy: -210.356274 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -59.043 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -654.107217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.107217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.107217 (E_RNA) where: Base-Base interactions energy: -463.367 where: short stacking energy: -177.551 Base-Backbone interact. energy: -1.993 local terms energy: -188.748027 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -56.198 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -589.309533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309533 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -174.623 Base-Backbone interact. energy: -2.200 local terms energy: -171.943407 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.259 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: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -547.851274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.851274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.851274 (E_RNA) where: Base-Base interactions energy: -378.428 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.226 local terms energy: -169.197195 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -54.201 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -416.036304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.036304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.036304 (E_RNA) where: Base-Base interactions energy: -265.112 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.539 local terms energy: -150.384758 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -280.157698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.157698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.157698 (E_RNA) where: Base-Base interactions energy: -153.077 where: short stacking energy: -81.131 Base-Backbone interact. energy: -0.227 local terms energy: -126.853807 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -262.038120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.038120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.038120 (E_RNA) where: Base-Base interactions energy: -133.062 where: short stacking energy: -74.468 Base-Backbone interact. energy: 0.309 local terms energy: -129.285589 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -166.998793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.998793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.998793 (E_RNA) where: Base-Base interactions energy: -66.364 where: short stacking energy: -58.901 Base-Backbone interact. energy: 1.367 local terms energy: -102.001686 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -21.115 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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -703.652724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.652724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.652724 (E_RNA) where: Base-Base interactions energy: -490.256 where: short stacking energy: -196.355 Base-Backbone interact. energy: -0.039 local terms energy: -213.357544 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -61.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -683.301378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.301378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.301378 (E_RNA) where: Base-Base interactions energy: -478.536 where: short stacking energy: -193.929 Base-Backbone interact. energy: -0.617 local terms energy: -204.148874 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -60.531 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: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -682.068038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.068038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.068038 (E_RNA) where: Base-Base interactions energy: -485.031 where: short stacking energy: -202.229 Base-Backbone interact. energy: 0.232 local terms energy: -197.268859 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -62.582 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -639.048648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.048648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.048648 (E_RNA) where: Base-Base interactions energy: -462.490 where: short stacking energy: -198.977 Base-Backbone interact. energy: -0.947 local terms energy: -175.611559 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -579.881879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881879 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -170.885 Base-Backbone interact. energy: -1.243 local terms energy: -168.864067 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -511.169995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.169995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.169995 (E_RNA) where: Base-Base interactions energy: -331.602 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.144 local terms energy: -179.423926 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -436.903727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.903727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.903727 (E_RNA) where: Base-Base interactions energy: -278.688 where: short stacking energy: -104.605 Base-Backbone interact. energy: 0.752 local terms energy: -158.967637 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -274.875724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.875724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.875724 (E_RNA) where: Base-Base interactions energy: -143.314 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.248 local terms energy: -131.314098 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -270.975495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.975495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.975495 (E_RNA) where: Base-Base interactions energy: -146.311 where: short stacking energy: -79.038 Base-Backbone interact. energy: 0.080 local terms energy: -124.745016 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -19.088 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: 205 Temperature: 1.350000 Total energy: -180.757970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.757970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.757970 (E_RNA) where: Base-Base interactions energy: -85.003 where: short stacking energy: -70.475 Base-Backbone interact. energy: -0.600 local terms energy: -95.155419 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -1.456 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: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -702.275723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.275723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.275723 (E_RNA) where: Base-Base interactions energy: -488.343 where: short stacking energy: -205.443 Base-Backbone interact. energy: -0.126 local terms energy: -213.807325 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -685.746205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.746205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.746205 (E_RNA) where: Base-Base interactions energy: -482.873 where: short stacking energy: -201.993 Base-Backbone interact. energy: -0.178 local terms energy: -202.695996 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -62.424 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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -674.722241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.722241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.722241 (E_RNA) where: Base-Base interactions energy: -484.900 where: short stacking energy: -198.207 Base-Backbone interact. energy: -0.004 local terms energy: -189.817612 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -660.369421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.369421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.369421 (E_RNA) where: Base-Base interactions energy: -472.497 where: short stacking energy: -189.784 Base-Backbone interact. energy: -0.538 local terms energy: -187.334283 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -54.329 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: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -586.179909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.179909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.179909 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -172.742 Base-Backbone interact. energy: -1.028 local terms energy: -173.623444 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -46.724 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: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -525.090089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.090089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.090089 (E_RNA) where: Base-Base interactions energy: -342.946 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.121 local terms energy: -182.022689 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -434.675112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.675112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.675112 (E_RNA) where: Base-Base interactions energy: -283.643 where: short stacking energy: -119.599 Base-Backbone interact. energy: -0.188 local terms energy: -150.843545 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -280.972652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.972652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.972652 (E_RNA) where: Base-Base interactions energy: -155.957 where: short stacking energy: -81.141 Base-Backbone interact. energy: 1.160 local terms energy: -126.175599 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -260.401537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.401537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.401537 (E_RNA) where: Base-Base interactions energy: -137.962 where: short stacking energy: -70.043 Base-Backbone interact. energy: -1.796 local terms energy: -120.643680 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -5.997 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -228.355551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.355551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.355551 (E_RNA) where: Base-Base interactions energy: -118.316 where: short stacking energy: -66.845 Base-Backbone interact. energy: -0.009 local terms energy: -110.031146 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -16.032 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -712.799391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.799391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.799391 (E_RNA) where: Base-Base interactions energy: -494.543 where: short stacking energy: -206.612 Base-Backbone interact. energy: -0.014 local terms energy: -218.241686 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -67.012 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: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -687.714228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.714228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.714228 (E_RNA) where: Base-Base interactions energy: -481.662 where: short stacking energy: -212.624 Base-Backbone interact. energy: -0.028 local terms energy: -206.024944 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -683.223699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.223699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.223699 (E_RNA) where: Base-Base interactions energy: -478.228 where: short stacking energy: -200.431 Base-Backbone interact. energy: 0.146 local terms energy: -205.141505 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -64.659 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -650.468262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.468262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.468262 (E_RNA) where: Base-Base interactions energy: -455.695 where: short stacking energy: -187.234 Base-Backbone interact. energy: -0.742 local terms energy: -194.031177 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -52.096 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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -580.297238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297238 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.494 local terms energy: -177.802683 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -514.880429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.880429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.880429 (E_RNA) where: Base-Base interactions energy: -350.008 where: short stacking energy: -156.084 Base-Backbone interact. energy: -1.133 local terms energy: -163.739596 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -45.611 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: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -426.081924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.081924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.081924 (E_RNA) where: Base-Base interactions energy: -270.577 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.602 local terms energy: -154.903178 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -278.730117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.730117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.730117 (E_RNA) where: Base-Base interactions energy: -154.650 where: short stacking energy: -92.268 Base-Backbone interact. energy: 0.843 local terms energy: -124.922746 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -17.875 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: 207 Temperature: 1.300000 Total energy: -258.063278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.063278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.063278 (E_RNA) where: Base-Base interactions energy: -129.027 where: short stacking energy: -60.401 Base-Backbone interact. energy: -0.278 local terms energy: -128.758680 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -257.029627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.029627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.029627 (E_RNA) where: Base-Base interactions energy: -130.269 where: short stacking energy: -74.498 Base-Backbone interact. energy: 1.068 local terms energy: -127.829031 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -19.657 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -702.038259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.038259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.038259 (E_RNA) where: Base-Base interactions energy: -486.813 where: short stacking energy: -204.736 Base-Backbone interact. energy: -1.550 local terms energy: -213.675393 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -62.766 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -709.495265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.495265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.495265 (E_RNA) where: Base-Base interactions energy: -501.409 where: short stacking energy: -214.353 Base-Backbone interact. energy: -0.419 local terms energy: -207.666557 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -64.320 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -689.060016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.060016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.060016 (E_RNA) where: Base-Base interactions energy: -485.710 where: short stacking energy: -209.517 Base-Backbone interact. energy: 0.740 local terms energy: -204.090491 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -64.036 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: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -647.344821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.344821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.344821 (E_RNA) where: Base-Base interactions energy: -456.011 where: short stacking energy: -192.134 Base-Backbone interact. energy: -1.071 local terms energy: -190.263091 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -53.580 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: 208 Temperature: 1.100000 Total energy: -599.575522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.575522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575522 (E_RNA) where: Base-Base interactions energy: -416.567 where: short stacking energy: -179.343 Base-Backbone interact. energy: 0.491 local terms energy: -183.499948 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -547.338800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.338800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.338800 (E_RNA) where: Base-Base interactions energy: -368.808 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.441 local terms energy: -178.089609 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -53.281 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: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -437.724933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.724933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.724933 (E_RNA) where: Base-Base interactions energy: -290.965 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.698 local terms energy: -146.062117 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -39.200 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: 208 Temperature: 1.250000 Total energy: -299.273589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.273589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.273589 (E_RNA) where: Base-Base interactions energy: -168.162 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.846 local terms energy: -130.265594 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -19.687 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -272.007165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.007165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.007165 (E_RNA) where: Base-Base interactions energy: -160.110 where: short stacking energy: -76.074 Base-Backbone interact. energy: -0.268 local terms energy: -111.629699 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -7.925 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: 208 Temperature: 1.350000 Total energy: -259.422223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.422223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.422223 (E_RNA) where: Base-Base interactions energy: -141.210 where: short stacking energy: -69.486 Base-Backbone interact. energy: -0.876 local terms energy: -117.336501 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -708.626522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.626522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.626522 (E_RNA) where: Base-Base interactions energy: -491.934 where: short stacking energy: -203.144 Base-Backbone interact. energy: -0.175 local terms energy: -216.516952 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -67.340 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: 209 Temperature: 0.950000 Total energy: -694.600099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.600099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.600099 (E_RNA) where: Base-Base interactions energy: -489.094 where: short stacking energy: -210.671 Base-Backbone interact. energy: -0.104 local terms energy: -205.402226 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -64.425 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: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -687.133976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.133976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.133976 (E_RNA) where: Base-Base interactions energy: -470.866 where: short stacking energy: -204.378 Base-Backbone interact. energy: -0.168 local terms energy: -216.100240 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -66.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -621.035402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.035402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.035402 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -170.542 Base-Backbone interact. energy: -1.128 local terms energy: -182.212290 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -589.520987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.520987 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.128 local terms energy: -181.514407 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -551.783903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.783903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.783903 (E_RNA) where: Base-Base interactions energy: -365.066 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.616 local terms energy: -186.101770 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -50.656 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: 209 Temperature: 1.200000 Total energy: -432.030735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.030735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.030735 (E_RNA) where: Base-Base interactions energy: -278.796 where: short stacking energy: -115.057 Base-Backbone interact. energy: -1.851 local terms energy: -151.383828 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -284.414142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.414142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.414142 (E_RNA) where: Base-Base interactions energy: -157.431 where: short stacking energy: -79.571 Base-Backbone interact. energy: 0.200 local terms energy: -127.183386 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -263.639770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.639770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.639770 (E_RNA) where: Base-Base interactions energy: -145.483 where: short stacking energy: -79.854 Base-Backbone interact. energy: -1.576 local terms energy: -116.581400 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -9.742 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: 209 Temperature: 1.350000 Total energy: -250.996608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.996608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.996608 (E_RNA) where: Base-Base interactions energy: -126.241 where: short stacking energy: -69.968 Base-Backbone interact. energy: 0.146 local terms energy: -124.901340 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -7.239 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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -701.712500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.712500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.712500 (E_RNA) where: Base-Base interactions energy: -491.723 where: short stacking energy: -200.218 Base-Backbone interact. energy: -0.061 local terms energy: -209.928507 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -689.480252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.480252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.480252 (E_RNA) where: Base-Base interactions energy: -487.614 where: short stacking energy: -198.790 Base-Backbone interact. energy: -0.514 local terms energy: -201.351881 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -59.199 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: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -671.139852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.139852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.139852 (E_RNA) where: Base-Base interactions energy: -475.060 where: short stacking energy: -187.134 Base-Backbone interact. energy: -0.079 local terms energy: -196.000991 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -677.199838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.199838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.199838 (E_RNA) where: Base-Base interactions energy: -466.844 where: short stacking energy: -196.366 Base-Backbone interact. energy: -0.266 local terms energy: -210.090207 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -60.379 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: 210 Temperature: 1.100000 Total energy: -586.474832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.474832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.474832 (E_RNA) where: Base-Base interactions energy: -411.409 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.965 local terms energy: -174.100892 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -53.166 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -535.903523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.903523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.903523 (E_RNA) where: Base-Base interactions energy: -355.850 where: short stacking energy: -145.471 Base-Backbone interact. energy: 2.204 local terms energy: -182.257978 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -428.861914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.861914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.861914 (E_RNA) where: Base-Base interactions energy: -279.778 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.247 local terms energy: -148.837132 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -264.429591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.429591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.429591 (E_RNA) where: Base-Base interactions energy: -134.206 where: short stacking energy: -64.383 Base-Backbone interact. energy: -1.310 local terms energy: -128.913977 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -269.956775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.956775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.956775 (E_RNA) where: Base-Base interactions energy: -149.840 where: short stacking energy: -76.447 Base-Backbone interact. energy: -0.465 local terms energy: -119.651644 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -239.442253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.442253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.442253 (E_RNA) where: Base-Base interactions energy: -103.323 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.322 local terms energy: -135.797476 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -703.342674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.342674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.342674 (E_RNA) where: Base-Base interactions energy: -496.153 where: short stacking energy: -211.592 Base-Backbone interact. energy: -0.523 local terms energy: -206.665934 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -65.248 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -668.505038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.505038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.505038 (E_RNA) where: Base-Base interactions energy: -473.741 where: short stacking energy: -183.885 Base-Backbone interact. energy: -0.510 local terms energy: -194.253445 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -691.852135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.852135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.852135 (E_RNA) where: Base-Base interactions energy: -479.636 where: short stacking energy: -204.514 Base-Backbone interact. energy: -0.017 local terms energy: -212.198660 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -680.665725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.665725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.665725 (E_RNA) where: Base-Base interactions energy: -479.350 where: short stacking energy: -204.704 Base-Backbone interact. energy: 1.145 local terms energy: -202.460366 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -592.043559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.043559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.043559 (E_RNA) where: Base-Base interactions energy: -420.845 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.191 local terms energy: -171.007412 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -515.522295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.522295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.522295 (E_RNA) where: Base-Base interactions energy: -347.306 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.351 local terms energy: -167.865675 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -507.181071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.181071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.181071 (E_RNA) where: Base-Base interactions energy: -353.853 where: short stacking energy: -136.601 Base-Backbone interact. energy: 3.637 local terms energy: -156.964795 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -312.616209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.616209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.616209 (E_RNA) where: Base-Base interactions energy: -193.517 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.283 local terms energy: -118.816407 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -248.116448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.116448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.116448 (E_RNA) where: Base-Base interactions energy: -133.027 where: short stacking energy: -73.982 Base-Backbone interact. energy: -0.419 local terms energy: -114.670542 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -5.743 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: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -255.922882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.922882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.922882 (E_RNA) where: Base-Base interactions energy: -140.986 where: short stacking energy: -82.771 Base-Backbone interact. energy: -0.263 local terms energy: -114.673558 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -699.216727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.216727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.216727 (E_RNA) where: Base-Base interactions energy: -488.427 where: short stacking energy: -202.708 Base-Backbone interact. energy: -0.096 local terms energy: -210.694705 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -61.012 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: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -680.417895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.417895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.417895 (E_RNA) where: Base-Base interactions energy: -473.732 where: short stacking energy: -183.060 Base-Backbone interact. energy: -1.753 local terms energy: -204.932104 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -53.248 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -690.357781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.357781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.357781 (E_RNA) where: Base-Base interactions energy: -481.939 where: short stacking energy: -197.703 Base-Backbone interact. energy: -0.074 local terms energy: -208.344601 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -59.324 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -670.038097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.038097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.038097 (E_RNA) where: Base-Base interactions energy: -464.858 where: short stacking energy: -191.568 Base-Backbone interact. energy: -0.142 local terms energy: -205.037983 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -597.396376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.396376 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.700 local terms energy: -190.437594 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -530.558692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.558692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.558692 (E_RNA) where: Base-Base interactions energy: -355.854 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.254 local terms energy: -174.451404 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -508.683472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.683472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.683472 (E_RNA) where: Base-Base interactions energy: -357.518 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.946 local terms energy: -150.220033 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -340.785695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.785695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.785695 (E_RNA) where: Base-Base interactions energy: -199.555 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.062 local terms energy: -141.169064 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.976 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -249.255840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.255840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.255840 (E_RNA) where: Base-Base interactions energy: -142.266 where: short stacking energy: -63.040 Base-Backbone interact. energy: 1.273 local terms energy: -108.262473 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -240.644231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.644231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.644231 (E_RNA) where: Base-Base interactions energy: -108.406 where: short stacking energy: -58.270 Base-Backbone interact. energy: -0.191 local terms energy: -132.047267 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -700.637136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.637136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.637136 (E_RNA) where: Base-Base interactions energy: -489.082 where: short stacking energy: -201.266 Base-Backbone interact. energy: -0.249 local terms energy: -211.306847 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -60.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -675.450640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.450640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.450640 (E_RNA) where: Base-Base interactions energy: -484.597 where: short stacking energy: -190.585 Base-Backbone interact. energy: -1.310 local terms energy: -189.542886 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -677.911623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.911623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.911623 (E_RNA) where: Base-Base interactions energy: -474.074 where: short stacking energy: -190.520 Base-Backbone interact. energy: -0.248 local terms energy: -203.589611 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -682.466222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.466222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.466222 (E_RNA) where: Base-Base interactions energy: -481.321 where: short stacking energy: -206.077 Base-Backbone interact. energy: -0.257 local terms energy: -200.888319 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -62.759 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -594.899389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899389 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.826 local terms energy: -187.592115 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -549.997177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.997177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997177 (E_RNA) where: Base-Base interactions energy: -362.897 where: short stacking energy: -161.713 Base-Backbone interact. energy: -1.343 local terms energy: -185.757385 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -528.239188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.239188 (E_RNA) where: Base-Base interactions energy: -372.196 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.866 local terms energy: -155.177611 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -266.306147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.306147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.306147 (E_RNA) where: Base-Base interactions energy: -149.941 where: short stacking energy: -67.851 Base-Backbone interact. energy: -1.361 local terms energy: -115.003437 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -11.453 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -275.538704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.538704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.538704 (E_RNA) where: Base-Base interactions energy: -160.828 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.506 local terms energy: -114.204706 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -242.769191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.769191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.769191 (E_RNA) where: Base-Base interactions energy: -133.716 where: short stacking energy: -67.516 Base-Backbone interact. energy: -1.368 local terms energy: -107.685540 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -705.800326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.800326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.800326 (E_RNA) where: Base-Base interactions energy: -494.366 where: short stacking energy: -206.446 Base-Backbone interact. energy: -0.536 local terms energy: -210.899019 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -63.895 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: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -672.547820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.547820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.547820 (E_RNA) where: Base-Base interactions energy: -474.204 where: short stacking energy: -184.897 Base-Backbone interact. energy: -0.838 local terms energy: -197.506072 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -700.249931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.249931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.249931 (E_RNA) where: Base-Base interactions energy: -489.751 where: short stacking energy: -212.081 Base-Backbone interact. energy: -0.121 local terms energy: -210.378099 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -60.570 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -673.379874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.379874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.379874 (E_RNA) where: Base-Base interactions energy: -475.640 where: short stacking energy: -194.961 Base-Backbone interact. energy: -0.024 local terms energy: -197.715731 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -63.831 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -597.764035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.764035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.764035 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -177.588 Base-Backbone interact. energy: -0.089 local terms energy: -179.202848 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -519.805764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.805764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.805764 (E_RNA) where: Base-Base interactions energy: -349.566 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.501 local terms energy: -169.738689 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.062 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -551.057322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.057322 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -155.493 Base-Backbone interact. energy: 0.627 local terms energy: -164.447574 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -307.697329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.697329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.697329 (E_RNA) where: Base-Base interactions energy: -180.290 where: short stacking energy: -92.331 Base-Backbone interact. energy: 0.288 local terms energy: -127.694587 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -20.270 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: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -273.550009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.550009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.550009 (E_RNA) where: Base-Base interactions energy: -148.536 where: short stacking energy: -75.154 Base-Backbone interact. energy: 0.424 local terms energy: -125.437970 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -254.657833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.657833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.657833 (E_RNA) where: Base-Base interactions energy: -135.647 where: short stacking energy: -74.041 Base-Backbone interact. energy: 0.417 local terms energy: -119.428087 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -5.913 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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -704.976338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.976338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.976338 (E_RNA) where: Base-Base interactions energy: -494.263 where: short stacking energy: -208.805 Base-Backbone interact. energy: -0.015 local terms energy: -210.699163 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -694.108843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.108843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.108843 (E_RNA) where: Base-Base interactions energy: -500.529 where: short stacking energy: -204.095 Base-Backbone interact. energy: -0.087 local terms energy: -193.492774 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -664.425004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.425004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.425004 (E_RNA) where: Base-Base interactions energy: -464.275 where: short stacking energy: -185.386 Base-Backbone interact. energy: 1.022 local terms energy: -201.171731 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -52.039 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -676.140768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.140768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.140768 (E_RNA) where: Base-Base interactions energy: -464.062 where: short stacking energy: -192.958 Base-Backbone interact. energy: -0.017 local terms energy: -212.061939 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -67.311 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -592.378603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.378603 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -177.151 Base-Backbone interact. energy: -1.421 local terms energy: -193.578295 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -576.609789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.609789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609789 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.111 local terms energy: -172.586553 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -493.469726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.469726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.469726 (E_RNA) where: Base-Base interactions energy: -329.391 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.797 local terms energy: -163.282325 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -42.353 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -298.052229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.052229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.052229 (E_RNA) where: Base-Base interactions energy: -178.646 where: short stacking energy: -96.557 Base-Backbone interact. energy: 0.826 local terms energy: -120.232002 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -13.332 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -311.258703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.258703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.258703 (E_RNA) where: Base-Base interactions energy: -183.577 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.333 local terms energy: -127.349278 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -12.555 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: 215 Temperature: 1.350000 Total energy: -261.264545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.264545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.264545 (E_RNA) where: Base-Base interactions energy: -150.547 where: short stacking energy: -83.591 Base-Backbone interact. energy: -0.528 local terms energy: -110.190007 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -14.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -703.781932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.781932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.781932 (E_RNA) where: Base-Base interactions energy: -485.729 where: short stacking energy: -204.420 Base-Backbone interact. energy: -2.613 local terms energy: -215.439789 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -696.156645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.156645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.156645 (E_RNA) where: Base-Base interactions energy: -488.648 where: short stacking energy: -204.182 Base-Backbone interact. energy: -0.004 local terms energy: -207.504460 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -62.477 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: 216 Temperature: 1.000000 Total energy: -687.006438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.006438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.006438 (E_RNA) where: Base-Base interactions energy: -468.041 where: short stacking energy: -192.410 Base-Backbone interact. energy: 0.001 local terms energy: -218.966530 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -61.082 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -657.727643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.727643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.727643 (E_RNA) where: Base-Base interactions energy: -471.017 where: short stacking energy: -186.528 Base-Backbone interact. energy: -0.276 local terms energy: -186.434906 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -53.262 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: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -597.721983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.721983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721983 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.756 local terms energy: -174.073733 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -566.813968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.813968 (E_RNA) where: Base-Base interactions energy: -390.752 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.169 local terms energy: -175.892652 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -48.737 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -510.844371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.844371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.844371 (E_RNA) where: Base-Base interactions energy: -353.315 where: short stacking energy: -151.828 Base-Backbone interact. energy: 0.564 local terms energy: -158.093518 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -290.505226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.505226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.505226 (E_RNA) where: Base-Base interactions energy: -157.578 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.461 local terms energy: -132.466494 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -275.945085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.945085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.945085 (E_RNA) where: Base-Base interactions energy: -147.923 where: short stacking energy: -84.452 Base-Backbone interact. energy: -0.353 local terms energy: -127.669074 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -11.244 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: 216 Temperature: 1.350000 Total energy: -245.719199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.719199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.719199 (E_RNA) where: Base-Base interactions energy: -124.660 where: short stacking energy: -54.523 Base-Backbone interact. energy: -0.732 local terms energy: -120.327094 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -711.831147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.831147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.831147 (E_RNA) where: Base-Base interactions energy: -504.511 where: short stacking energy: -214.287 Base-Backbone interact. energy: 0.250 local terms energy: -207.570298 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -65.321 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -705.158812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.158812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.158812 (E_RNA) where: Base-Base interactions energy: -498.110 where: short stacking energy: -214.845 Base-Backbone interact. energy: -0.019 local terms energy: -207.029999 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -65.827 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -682.934539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.934539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.934539 (E_RNA) where: Base-Base interactions energy: -486.314 where: short stacking energy: -203.598 Base-Backbone interact. energy: 0.407 local terms energy: -197.027446 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -646.151660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.151660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.151660 (E_RNA) where: Base-Base interactions energy: -454.468 where: short stacking energy: -181.254 Base-Backbone interact. energy: -0.837 local terms energy: -190.847477 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -591.875243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.875243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.875243 (E_RNA) where: Base-Base interactions energy: -401.980 where: short stacking energy: -153.977 Base-Backbone interact. energy: -1.713 local terms energy: -188.182432 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.260 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -603.538648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538648 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.156 local terms energy: -182.740270 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -46.660 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: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -507.427191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.427191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.427191 (E_RNA) where: Base-Base interactions energy: -335.691 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.861 local terms energy: -170.875546 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -277.817751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.817751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.817751 (E_RNA) where: Base-Base interactions energy: -148.723 where: short stacking energy: -93.869 Base-Backbone interact. energy: 0.015 local terms energy: -129.109777 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.357 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -288.459364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.459364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.459364 (E_RNA) where: Base-Base interactions energy: -164.530 where: short stacking energy: -90.545 Base-Backbone interact. energy: 2.158 local terms energy: -126.086873 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -245.880297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.880297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.880297 (E_RNA) where: Base-Base interactions energy: -117.155 where: short stacking energy: -57.798 Base-Backbone interact. energy: -0.703 local terms energy: -128.021718 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -705.767467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.767467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.767467 (E_RNA) where: Base-Base interactions energy: -493.992 where: short stacking energy: -202.824 Base-Backbone interact. energy: -0.344 local terms energy: -211.431276 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -708.658991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.658991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.658991 (E_RNA) where: Base-Base interactions energy: -496.168 where: short stacking energy: -218.461 Base-Backbone interact. energy: -0.021 local terms energy: -212.470699 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -650.177116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.177116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.177116 (E_RNA) where: Base-Base interactions energy: -463.804 where: short stacking energy: -180.436 Base-Backbone interact. energy: -1.249 local terms energy: -185.123662 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -676.152878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.152878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.152878 (E_RNA) where: Base-Base interactions energy: -466.453 where: short stacking energy: -187.126 Base-Backbone interact. energy: -0.083 local terms energy: -209.617252 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -620.684096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.684096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.684096 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -176.191 Base-Backbone interact. energy: -1.449 local terms energy: -183.109283 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -55.987 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -568.229327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.229327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229327 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.320 local terms energy: -178.856908 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -501.991263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.991263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.991263 (E_RNA) where: Base-Base interactions energy: -348.965 where: short stacking energy: -143.601 Base-Backbone interact. energy: -0.251 local terms energy: -152.774964 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -36.760 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: 218 Temperature: 1.250000 Total energy: -268.119592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.119592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.119592 (E_RNA) where: Base-Base interactions energy: -140.036 where: short stacking energy: -81.297 Base-Backbone interact. energy: 0.174 local terms energy: -128.257029 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -12.993 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -299.856896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.856896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.856896 (E_RNA) where: Base-Base interactions energy: -158.349 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.588 local terms energy: -140.919840 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -255.403648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.403648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.403648 (E_RNA) where: Base-Base interactions energy: -140.616 where: short stacking energy: -77.995 Base-Backbone interact. energy: -1.233 local terms energy: -113.554416 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -702.715572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.715572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.715572 (E_RNA) where: Base-Base interactions energy: -490.473 where: short stacking energy: -211.839 Base-Backbone interact. energy: 1.244 local terms energy: -213.486729 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -64.767 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -694.229857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.229857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.229857 (E_RNA) where: Base-Base interactions energy: -476.709 where: short stacking energy: -201.565 Base-Backbone interact. energy: -0.194 local terms energy: -217.326830 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -64.189 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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -648.536358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.536358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.536358 (E_RNA) where: Base-Base interactions energy: -460.078 where: short stacking energy: -179.182 Base-Backbone interact. energy: -0.140 local terms energy: -188.318558 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -665.365989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.365989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.365989 (E_RNA) where: Base-Base interactions energy: -479.286 where: short stacking energy: -199.835 Base-Backbone interact. energy: -0.007 local terms energy: -186.072959 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -63.923 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -623.223554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.223554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.223554 (E_RNA) where: Base-Base interactions energy: -448.599 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.372 local terms energy: -174.252169 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -555.185777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.185777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.185777 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -164.280 Base-Backbone interact. energy: -1.087 local terms energy: -174.849838 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -507.965010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.965010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.965010 (E_RNA) where: Base-Base interactions energy: -347.182 where: short stacking energy: -151.006 Base-Backbone interact. energy: 3.008 local terms energy: -163.791353 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -38.136 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: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -264.099099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.099099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.099099 (E_RNA) where: Base-Base interactions energy: -132.580 where: short stacking energy: -75.678 Base-Backbone interact. energy: 2.783 local terms energy: -134.302058 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -10.991 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: 219 Temperature: 1.300000 Total energy: -273.153322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.153322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.153322 (E_RNA) where: Base-Base interactions energy: -185.684 where: short stacking energy: -80.424 Base-Backbone interact. energy: 4.815 local terms energy: -92.284644 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -234.210348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.210348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.210348 (E_RNA) where: Base-Base interactions energy: -123.113 where: short stacking energy: -72.459 Base-Backbone interact. energy: -0.587 local terms energy: -110.510309 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -710.442294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.442294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.442294 (E_RNA) where: Base-Base interactions energy: -491.784 where: short stacking energy: -206.221 Base-Backbone interact. energy: 0.304 local terms energy: -218.961732 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -699.849774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.849774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.849774 (E_RNA) where: Base-Base interactions energy: -490.458 where: short stacking energy: -216.959 Base-Backbone interact. energy: -1.421 local terms energy: -207.970455 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -66.168 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -679.550188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.550188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.550188 (E_RNA) where: Base-Base interactions energy: -482.951 where: short stacking energy: -209.282 Base-Backbone interact. energy: -0.067 local terms energy: -196.532779 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -66.010 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -636.638108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.638108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.638108 (E_RNA) where: Base-Base interactions energy: -474.095 where: short stacking energy: -189.404 Base-Backbone interact. energy: 3.798 local terms energy: -166.341167 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -48.643 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: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -630.634331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.634331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.634331 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -171.985 Base-Backbone interact. energy: 0.420 local terms energy: -192.761137 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -558.605833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.605833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.605833 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.933 local terms energy: -171.093301 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -508.339151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.339151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.339151 (E_RNA) where: Base-Base interactions energy: -334.648 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.360 local terms energy: -173.330674 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -297.283261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.283261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.283261 (E_RNA) where: Base-Base interactions energy: -162.640 where: short stacking energy: -98.377 Base-Backbone interact. energy: 0.819 local terms energy: -135.461713 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -249.158397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.158397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.158397 (E_RNA) where: Base-Base interactions energy: -130.091 where: short stacking energy: -71.463 Base-Backbone interact. energy: -0.995 local terms energy: -118.073218 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -246.114286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.114286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.114286 (E_RNA) where: Base-Base interactions energy: -126.210 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.631 local terms energy: -119.272718 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -12.803 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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -699.859256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.859256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.859256 (E_RNA) where: Base-Base interactions energy: -488.407 where: short stacking energy: -206.420 Base-Backbone interact. energy: -1.383 local terms energy: -210.069144 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -65.020 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -703.816666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.816666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.816666 (E_RNA) where: Base-Base interactions energy: -483.813 where: short stacking energy: -200.517 Base-Backbone interact. energy: -0.226 local terms energy: -219.777336 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -64.338 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -684.716137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.716137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.716137 (E_RNA) where: Base-Base interactions energy: -485.237 where: short stacking energy: -215.452 Base-Backbone interact. energy: -0.027 local terms energy: -199.452026 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -65.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -647.912706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.912706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.912706 (E_RNA) where: Base-Base interactions energy: -456.430 where: short stacking energy: -193.017 Base-Backbone interact. energy: -0.644 local terms energy: -190.838349 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -624.461436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.461436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.461436 (E_RNA) where: Base-Base interactions energy: -451.149 where: short stacking energy: -164.513 Base-Backbone interact. energy: 1.148 local terms energy: -174.460404 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -48.584 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -583.259450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.259450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259450 (E_RNA) where: Base-Base interactions energy: -401.051 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.257 local terms energy: -181.951623 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -499.319490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.319490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.319490 (E_RNA) where: Base-Base interactions energy: -332.456 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.381 local terms energy: -166.482467 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -277.410283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.410283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.410283 (E_RNA) where: Base-Base interactions energy: -155.023 where: short stacking energy: -80.968 Base-Backbone interact. energy: -0.878 local terms energy: -121.509266 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -4.914 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: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -292.163763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.163763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.163763 (E_RNA) where: Base-Base interactions energy: -160.036 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.094 local terms energy: -132.033846 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -256.878884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.878884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.878884 (E_RNA) where: Base-Base interactions energy: -146.183 where: short stacking energy: -77.974 Base-Backbone interact. energy: -0.348 local terms energy: -110.347721 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -708.488600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.488600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.488600 (E_RNA) where: Base-Base interactions energy: -497.410 where: short stacking energy: -198.146 Base-Backbone interact. energy: -0.876 local terms energy: -210.202625 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -699.051456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.051456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.051456 (E_RNA) where: Base-Base interactions energy: -483.793 where: short stacking energy: -200.726 Base-Backbone interact. energy: -2.782 local terms energy: -212.476620 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -66.613 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -691.460779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.460779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.460779 (E_RNA) where: Base-Base interactions energy: -485.873 where: short stacking energy: -206.962 Base-Backbone interact. energy: 0.193 local terms energy: -205.780541 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -68.208 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -683.401961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.401961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.401961 (E_RNA) where: Base-Base interactions energy: -471.159 where: short stacking energy: -207.882 Base-Backbone interact. energy: -0.077 local terms energy: -212.166188 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -642.006213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.006213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.006213 (E_RNA) where: Base-Base interactions energy: -463.210 where: short stacking energy: -170.464 Base-Backbone interact. energy: -2.301 local terms energy: -176.495102 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -48.083 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -578.093119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.093119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.093119 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.294 local terms energy: -176.480792 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -53.796 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: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -494.844217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.844217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.844217 (E_RNA) where: Base-Base interactions energy: -328.497 where: short stacking energy: -145.408 Base-Backbone interact. energy: -0.103 local terms energy: -166.244070 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -43.745 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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -289.899808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.899808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.899808 (E_RNA) where: Base-Base interactions energy: -161.641 where: short stacking energy: -93.716 Base-Backbone interact. energy: 0.592 local terms energy: -128.851194 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -254.264771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.264771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.264771 (E_RNA) where: Base-Base interactions energy: -128.911 where: short stacking energy: -70.971 Base-Backbone interact. energy: 0.284 local terms energy: -125.637882 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -20.629 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -257.798615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.798615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.798615 (E_RNA) where: Base-Base interactions energy: -148.367 where: short stacking energy: -67.448 Base-Backbone interact. energy: 0.138 local terms energy: -109.569870 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -704.786919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.786919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.786919 (E_RNA) where: Base-Base interactions energy: -499.390 where: short stacking energy: -205.203 Base-Backbone interact. energy: -0.066 local terms energy: -205.330104 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -694.075266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.075266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.075266 (E_RNA) where: Base-Base interactions energy: -492.903 where: short stacking energy: -204.639 Base-Backbone interact. energy: -0.045 local terms energy: -201.127628 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -64.212 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -680.765679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.765679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.765679 (E_RNA) where: Base-Base interactions energy: -473.024 where: short stacking energy: -198.450 Base-Backbone interact. energy: 0.074 local terms energy: -207.816096 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -672.294357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.294357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.294357 (E_RNA) where: Base-Base interactions energy: -482.840 where: short stacking energy: -198.360 Base-Backbone interact. energy: -0.315 local terms energy: -189.139573 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -60.297 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: 223 Temperature: 1.100000 Total energy: -627.768298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.768298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.768298 (E_RNA) where: Base-Base interactions energy: -456.968 where: short stacking energy: -188.976 Base-Backbone interact. energy: -0.147 local terms energy: -170.652753 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -567.939592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.939592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939592 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.331 local terms energy: -172.769077 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -514.331111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.331111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.331111 (E_RNA) where: Base-Base interactions energy: -346.108 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.404 local terms energy: -167.819745 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -53.431 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: 223 Temperature: 1.250000 Total energy: -268.148192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.148192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.148192 (E_RNA) where: Base-Base interactions energy: -141.083 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.044 local terms energy: -127.020442 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -248.478072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.478072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.478072 (E_RNA) where: Base-Base interactions energy: -126.515 where: short stacking energy: -78.411 Base-Backbone interact. energy: 1.515 local terms energy: -123.478755 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -238.663228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.663228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.663228 (E_RNA) where: Base-Base interactions energy: -119.141 where: short stacking energy: -70.513 Base-Backbone interact. energy: -0.786 local terms energy: -118.735595 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -705.971523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.971523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.971523 (E_RNA) where: Base-Base interactions energy: -496.351 where: short stacking energy: -204.030 Base-Backbone interact. energy: -0.068 local terms energy: -209.552576 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -63.203 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: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -690.568351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.568351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.568351 (E_RNA) where: Base-Base interactions energy: -480.048 where: short stacking energy: -200.966 Base-Backbone interact. energy: -0.709 local terms energy: -209.812047 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -64.718 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -678.563445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.563445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.563445 (E_RNA) where: Base-Base interactions energy: -473.397 where: short stacking energy: -191.769 Base-Backbone interact. energy: -0.184 local terms energy: -204.982002 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -59.613 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -674.655720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.655720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.655720 (E_RNA) where: Base-Base interactions energy: -473.107 where: short stacking energy: -207.166 Base-Backbone interact. energy: -0.004 local terms energy: -201.545143 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -621.498307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.498307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.498307 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -175.870 Base-Backbone interact. energy: 0.406 local terms energy: -183.402618 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -56.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -564.450425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.450425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.450425 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -149.966 Base-Backbone interact. energy: -1.427 local terms energy: -185.782258 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -501.790314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.790314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.790314 (E_RNA) where: Base-Base interactions energy: -337.343 where: short stacking energy: -143.432 Base-Backbone interact. energy: -1.055 local terms energy: -163.391687 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -258.296460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.296460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.296460 (E_RNA) where: Base-Base interactions energy: -138.246 where: short stacking energy: -72.532 Base-Backbone interact. energy: 0.495 local terms energy: -120.545790 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -280.871962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.871962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.871962 (E_RNA) where: Base-Base interactions energy: -151.996 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.181 local terms energy: -128.694735 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.925 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -258.418696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.418696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.418696 (E_RNA) where: Base-Base interactions energy: -144.548 where: short stacking energy: -92.572 Base-Backbone interact. energy: -0.613 local terms energy: -113.257393 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -693.807416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.807416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.807416 (E_RNA) where: Base-Base interactions energy: -489.254 where: short stacking energy: -197.359 Base-Backbone interact. energy: -0.047 local terms energy: -204.506761 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -696.876249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.876249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.876249 (E_RNA) where: Base-Base interactions energy: -498.918 where: short stacking energy: -198.473 Base-Backbone interact. energy: -0.177 local terms energy: -197.781597 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -680.578537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.578537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.578537 (E_RNA) where: Base-Base interactions energy: -483.418 where: short stacking energy: -199.980 Base-Backbone interact. energy: -0.119 local terms energy: -197.041176 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -62.479 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: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -681.023293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.023293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.023293 (E_RNA) where: Base-Base interactions energy: -470.977 where: short stacking energy: -206.029 Base-Backbone interact. energy: -0.232 local terms energy: -209.814183 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -613.544999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.544999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.544999 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -177.645 Base-Backbone interact. energy: -0.513 local terms energy: -184.074350 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -600.674884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674884 (E_RNA) where: Base-Base interactions energy: -405.400 where: short stacking energy: -177.093 Base-Backbone interact. energy: -0.776 local terms energy: -194.498996 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -498.760364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.760364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.760364 (E_RNA) where: Base-Base interactions energy: -317.205 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.448 local terms energy: -181.107732 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -272.136540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.136540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.136540 (E_RNA) where: Base-Base interactions energy: -147.118 where: short stacking energy: -76.556 Base-Backbone interact. energy: -0.751 local terms energy: -124.267785 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -257.312695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.312695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.312695 (E_RNA) where: Base-Base interactions energy: -132.690 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.563 local terms energy: -124.060331 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -10.374 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -246.766097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.766097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.766097 (E_RNA) where: Base-Base interactions energy: -133.714 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.409 local terms energy: -112.642503 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -8.031 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: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -708.987683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.987683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.987683 (E_RNA) where: Base-Base interactions energy: -499.834 where: short stacking energy: -211.255 Base-Backbone interact. energy: -0.031 local terms energy: -209.122430 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -62.420 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: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -691.399054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.399054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.399054 (E_RNA) where: Base-Base interactions energy: -485.857 where: short stacking energy: -209.043 Base-Backbone interact. energy: -0.217 local terms energy: -205.325573 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -59.665 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: 226 Temperature: 1.000000 Total energy: -694.469710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.469710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.469710 (E_RNA) where: Base-Base interactions energy: -495.720 where: short stacking energy: -207.498 Base-Backbone interact. energy: 0.022 local terms energy: -198.771857 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -57.381 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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -661.088751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.088751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.088751 (E_RNA) where: Base-Base interactions energy: -466.909 where: short stacking energy: -184.002 Base-Backbone interact. energy: -1.379 local terms energy: -192.801045 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -584.250766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.250766 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -176.355 Base-Backbone interact. energy: -0.140 local terms energy: -184.655468 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -53.749 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: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -610.019089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.019089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019089 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -167.883 Base-Backbone interact. energy: -1.196 local terms energy: -188.086188 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -49.991 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -498.458983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.458983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.458983 (E_RNA) where: Base-Base interactions energy: -331.467 where: short stacking energy: -149.482 Base-Backbone interact. energy: 4.635 local terms energy: -171.626101 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -268.019723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.019723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.019723 (E_RNA) where: Base-Base interactions energy: -150.539 where: short stacking energy: -80.633 Base-Backbone interact. energy: 1.923 local terms energy: -119.403949 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -267.433120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.433120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.433120 (E_RNA) where: Base-Base interactions energy: -138.776 where: short stacking energy: -87.486 Base-Backbone interact. energy: 2.357 local terms energy: -131.013532 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -11.864 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: 226 Temperature: 1.350000 Total energy: -242.014837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.014837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.014837 (E_RNA) where: Base-Base interactions energy: -121.568 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.289 local terms energy: -120.158343 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -697.929076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.929076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.929076 (E_RNA) where: Base-Base interactions energy: -481.989 where: short stacking energy: -192.952 Base-Backbone interact. energy: -0.055 local terms energy: -215.885685 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -64.786 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: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -699.428028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.428028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.428028 (E_RNA) where: Base-Base interactions energy: -490.328 where: short stacking energy: -202.073 Base-Backbone interact. energy: -0.247 local terms energy: -208.852848 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -61.100 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -685.886167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.886167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.886167 (E_RNA) where: Base-Base interactions energy: -484.900 where: short stacking energy: -198.110 Base-Backbone interact. energy: -0.749 local terms energy: -200.237277 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -66.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -675.543934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.543934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.543934 (E_RNA) where: Base-Base interactions energy: -470.912 where: short stacking energy: -181.523 Base-Backbone interact. energy: -0.334 local terms energy: -204.298601 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -58.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -624.717939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.717939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.717939 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -186.380 Base-Backbone interact. energy: 1.997 local terms energy: -209.521011 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -58.301 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -608.881243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.881243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.881243 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.357 local terms energy: -180.786555 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -521.188441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.188441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.188441 (E_RNA) where: Base-Base interactions energy: -341.772 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.084 local terms energy: -179.332903 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -255.621896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.621896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.621896 (E_RNA) where: Base-Base interactions energy: -148.522 where: short stacking energy: -75.550 Base-Backbone interact. energy: 1.143 local terms energy: -108.243048 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -276.145813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.145813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.145813 (E_RNA) where: Base-Base interactions energy: -145.442 where: short stacking energy: -82.987 Base-Backbone interact. energy: -0.299 local terms energy: -130.404620 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -17.333 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -255.837098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.837098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.837098 (E_RNA) where: Base-Base interactions energy: -127.668 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.313 local terms energy: -127.856253 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -694.547101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.547101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.547101 (E_RNA) where: Base-Base interactions energy: -492.055 where: short stacking energy: -215.066 Base-Backbone interact. energy: -0.011 local terms energy: -202.480525 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -674.440249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.440249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.440249 (E_RNA) where: Base-Base interactions energy: -462.938 where: short stacking energy: -187.591 Base-Backbone interact. energy: -0.183 local terms energy: -211.318727 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -60.247 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: 228 Temperature: 1.000000 Total energy: -684.851729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.851729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.851729 (E_RNA) where: Base-Base interactions energy: -476.208 where: short stacking energy: -196.275 Base-Backbone interact. energy: -0.100 local terms energy: -208.543561 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -65.442 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -658.118074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.118074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.118074 (E_RNA) where: Base-Base interactions energy: -468.365 where: short stacking energy: -194.067 Base-Backbone interact. energy: -0.670 local terms energy: -189.082945 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -622.442651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.442651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.442651 (E_RNA) where: Base-Base interactions energy: -456.383 where: short stacking energy: -176.186 Base-Backbone interact. energy: 0.559 local terms energy: -166.618176 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -46.138 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -586.105723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105723 (E_RNA) where: Base-Base interactions energy: -395.869 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.798 local terms energy: -189.439112 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -507.274082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.274082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.274082 (E_RNA) where: Base-Base interactions energy: -349.044 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.482 local terms energy: -157.748145 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -288.167399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.167399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.167399 (E_RNA) where: Base-Base interactions energy: -160.111 where: short stacking energy: -80.389 Base-Backbone interact. energy: 0.162 local terms energy: -128.218606 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -262.850674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.850674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.850674 (E_RNA) where: Base-Base interactions energy: -135.794 where: short stacking energy: -76.574 Base-Backbone interact. energy: 1.481 local terms energy: -128.538480 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -188.548232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.548232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.548232 (E_RNA) where: Base-Base interactions energy: -89.395 where: short stacking energy: -50.208 Base-Backbone interact. energy: -0.920 local terms energy: -98.233191 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -19.214 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: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -704.960343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.960343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.960343 (E_RNA) where: Base-Base interactions energy: -500.055 where: short stacking energy: -202.985 Base-Backbone interact. energy: -0.128 local terms energy: -204.776564 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -670.001239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.001239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.001239 (E_RNA) where: Base-Base interactions energy: -479.701 where: short stacking energy: -193.451 Base-Backbone interact. energy: -0.275 local terms energy: -190.026130 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -679.281416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.281416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.281416 (E_RNA) where: Base-Base interactions energy: -482.127 where: short stacking energy: -207.593 Base-Backbone interact. energy: -0.003 local terms energy: -197.151395 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -669.786805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.786805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.786805 (E_RNA) where: Base-Base interactions energy: -472.902 where: short stacking energy: -199.224 Base-Backbone interact. energy: -0.118 local terms energy: -196.766777 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -57.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -605.831127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.831127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831127 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.231 local terms energy: -194.568341 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -583.852233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.852233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.852233 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -173.912 Base-Backbone interact. energy: 1.265 local terms energy: -173.380664 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -52.045 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -520.738658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.738658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.738658 (E_RNA) where: Base-Base interactions energy: -339.087 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.307 local terms energy: -181.344836 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -248.700786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.700786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.700786 (E_RNA) where: Base-Base interactions energy: -122.536 where: short stacking energy: -72.001 Base-Backbone interact. energy: 0.796 local terms energy: -126.960607 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -309.278979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.278979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.278979 (E_RNA) where: Base-Base interactions energy: -182.671 where: short stacking energy: -86.889 Base-Backbone interact. energy: -1.024 local terms energy: -125.584707 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -189.186647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.186647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.186647 (E_RNA) where: Base-Base interactions energy: -78.390 where: short stacking energy: -78.162 Base-Backbone interact. energy: -0.989 local terms energy: -109.808035 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -10.673 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: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -706.915981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.915981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.915981 (E_RNA) where: Base-Base interactions energy: -488.140 where: short stacking energy: -214.110 Base-Backbone interact. energy: -0.631 local terms energy: -218.144841 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -69.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -676.112923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.112923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.112923 (E_RNA) where: Base-Base interactions energy: -468.730 where: short stacking energy: -194.769 Base-Backbone interact. energy: -0.214 local terms energy: -207.168552 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -61.730 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -693.434251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.434251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.434251 (E_RNA) where: Base-Base interactions energy: -492.272 where: short stacking energy: -205.136 Base-Backbone interact. energy: -0.214 local terms energy: -200.948165 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -671.508575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.508575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.508575 (E_RNA) where: Base-Base interactions energy: -460.766 where: short stacking energy: -202.334 Base-Backbone interact. energy: -0.050 local terms energy: -210.692235 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -61.933 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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -586.160052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160052 (E_RNA) where: Base-Base interactions energy: -401.629 where: short stacking energy: -183.034 Base-Backbone interact. energy: -0.506 local terms energy: -184.024473 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -601.414284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.414284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.414284 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.447 local terms energy: -173.393323 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -529.696285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.696285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.696285 (E_RNA) where: Base-Base interactions energy: -356.634 where: short stacking energy: -147.393 Base-Backbone interact. energy: -1.471 local terms energy: -171.591758 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -263.676610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.676610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.676610 (E_RNA) where: Base-Base interactions energy: -136.178 where: short stacking energy: -65.904 Base-Backbone interact. energy: -0.928 local terms energy: -126.571072 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -322.598449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.598449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.598449 (E_RNA) where: Base-Base interactions energy: -194.075 where: short stacking energy: -89.258 Base-Backbone interact. energy: -1.290 local terms energy: -127.233374 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -16.493 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -157.633472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.633472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.633472 (E_RNA) where: Base-Base interactions energy: -59.407 where: short stacking energy: -44.236 Base-Backbone interact. energy: -0.565 local terms energy: -97.661116 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: 15.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -718.663366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.663366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.663366 (E_RNA) where: Base-Base interactions energy: -502.477 where: short stacking energy: -214.081 Base-Backbone interact. energy: -0.106 local terms energy: -216.080679 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -65.887 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: 231 Temperature: 0.950000 Total energy: -703.858130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.858130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.858130 (E_RNA) where: Base-Base interactions energy: -493.482 where: short stacking energy: -198.954 Base-Backbone interact. energy: 0.802 local terms energy: -211.178554 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -61.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -683.414199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.414199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.414199 (E_RNA) where: Base-Base interactions energy: -476.271 where: short stacking energy: -195.899 Base-Backbone interact. energy: -0.552 local terms energy: -206.591021 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -647.783459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.783459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.783459 (E_RNA) where: Base-Base interactions energy: -460.863 where: short stacking energy: -188.065 Base-Backbone interact. energy: -0.154 local terms energy: -186.766156 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -590.702594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702594 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -176.386 Base-Backbone interact. energy: -0.705 local terms energy: -175.772473 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -605.770854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.770854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.770854 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.649 local terms energy: -184.398576 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -520.882281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.882281 (E_RNA) where: Base-Base interactions energy: -349.672 where: short stacking energy: -161.254 Base-Backbone interact. energy: -1.439 local terms energy: -169.770714 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -259.403024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.403024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.403024 (E_RNA) where: Base-Base interactions energy: -137.606 where: short stacking energy: -80.717 Base-Backbone interact. energy: -0.828 local terms energy: -120.968766 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -273.778840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.778840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.778840 (E_RNA) where: Base-Base interactions energy: -143.200 where: short stacking energy: -73.398 Base-Backbone interact. energy: -0.364 local terms energy: -130.214818 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -17.724 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -158.145533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.145533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.145533 (E_RNA) where: Base-Base interactions energy: -55.747 where: short stacking energy: -47.810 Base-Backbone interact. energy: -0.439 local terms energy: -101.959296 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: 2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -712.754172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.754172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.754172 (E_RNA) where: Base-Base interactions energy: -491.570 where: short stacking energy: -203.921 Base-Backbone interact. energy: -0.554 local terms energy: -220.629715 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -709.389864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.389864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.389864 (E_RNA) where: Base-Base interactions energy: -501.069 where: short stacking energy: -200.421 Base-Backbone interact. energy: -0.073 local terms energy: -208.247628 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -678.403381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.403381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.403381 (E_RNA) where: Base-Base interactions energy: -477.487 where: short stacking energy: -189.068 Base-Backbone interact. energy: -0.732 local terms energy: -200.184209 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -59.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -650.995679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.995679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.995679 (E_RNA) where: Base-Base interactions energy: -459.621 where: short stacking energy: -192.329 Base-Backbone interact. energy: -0.060 local terms energy: -191.314367 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -56.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -620.718340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.718340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.718340 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -175.541 Base-Backbone interact. energy: -0.404 local terms energy: -185.409300 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.173 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -581.028882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028882 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.610 local terms energy: -171.828619 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -46.224 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -507.187313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.187313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.187313 (E_RNA) where: Base-Base interactions energy: -334.971 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.143 local terms energy: -172.072914 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.206 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -285.262862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.262862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.262862 (E_RNA) where: Base-Base interactions energy: -160.136 where: short stacking energy: -93.928 Base-Backbone interact. energy: -2.483 local terms energy: -122.643954 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -252.998550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.998550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.998550 (E_RNA) where: Base-Base interactions energy: -123.997 where: short stacking energy: -79.285 Base-Backbone interact. energy: -0.297 local terms energy: -128.704489 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -199.191768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.191768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.191768 (E_RNA) where: Base-Base interactions energy: -79.290 where: short stacking energy: -67.114 Base-Backbone interact. energy: 0.493 local terms energy: -120.393958 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -709.954080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.954080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.954080 (E_RNA) where: Base-Base interactions energy: -494.796 where: short stacking energy: -212.444 Base-Backbone interact. energy: -0.011 local terms energy: -215.146691 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -689.266748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.266748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.266748 (E_RNA) where: Base-Base interactions energy: -490.996 where: short stacking energy: -196.113 Base-Backbone interact. energy: -0.011 local terms energy: -198.259800 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -692.928197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.928197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.928197 (E_RNA) where: Base-Base interactions energy: -485.246 where: short stacking energy: -195.021 Base-Backbone interact. energy: -0.005 local terms energy: -207.677826 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -669.199616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.199616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.199616 (E_RNA) where: Base-Base interactions energy: -465.111 where: short stacking energy: -185.717 Base-Backbone interact. energy: -1.282 local terms energy: -202.806202 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -58.249 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: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -620.169021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.169021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.169021 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -177.204 Base-Backbone interact. energy: -0.930 local terms energy: -180.085539 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -589.346648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346648 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -172.551 Base-Backbone interact. energy: -1.394 local terms energy: -182.440071 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -54.758 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -485.904284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.904284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.904284 (E_RNA) where: Base-Base interactions energy: -316.479 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.337 local terms energy: -169.088465 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -291.725192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.725192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.725192 (E_RNA) where: Base-Base interactions energy: -164.992 where: short stacking energy: -91.909 Base-Backbone interact. energy: 1.972 local terms energy: -128.705385 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -251.355998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.355998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.355998 (E_RNA) where: Base-Base interactions energy: -140.546 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.036 local terms energy: -110.773489 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -168.696072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.696072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.696072 (E_RNA) where: Base-Base interactions energy: -64.164 where: short stacking energy: -50.145 Base-Backbone interact. energy: 0.224 local terms energy: -104.756443 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -15.047 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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -707.154530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.154530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.154530 (E_RNA) where: Base-Base interactions energy: -483.561 where: short stacking energy: -198.101 Base-Backbone interact. energy: -3.360 local terms energy: -220.233102 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -680.967520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.967520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.967520 (E_RNA) where: Base-Base interactions energy: -489.560 where: short stacking energy: -202.870 Base-Backbone interact. energy: -0.240 local terms energy: -191.166840 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -683.455099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.455099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.455099 (E_RNA) where: Base-Base interactions energy: -484.562 where: short stacking energy: -194.804 Base-Backbone interact. energy: -0.838 local terms energy: -198.054689 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -670.761590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.761590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.761590 (E_RNA) where: Base-Base interactions energy: -475.591 where: short stacking energy: -198.655 Base-Backbone interact. energy: 0.258 local terms energy: -195.428990 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -604.805006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.805006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.805006 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.617 local terms energy: -166.525339 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -554.967642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.967642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.967642 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.565 local terms energy: -165.769404 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -43.559 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: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -497.056591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.056591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.056591 (E_RNA) where: Base-Base interactions energy: -337.510 where: short stacking energy: -141.963 Base-Backbone interact. energy: -1.018 local terms energy: -158.528731 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -43.018 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -264.428137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.428137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.428137 (E_RNA) where: Base-Base interactions energy: -139.028 where: short stacking energy: -86.328 Base-Backbone interact. energy: 0.264 local terms energy: -125.664740 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -265.002250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.002250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.002250 (E_RNA) where: Base-Base interactions energy: -143.367 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.450 local terms energy: -121.184578 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -160.689576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.689576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.689576 (E_RNA) where: Base-Base interactions energy: -71.315 where: short stacking energy: -47.061 Base-Backbone interact. energy: -0.105 local terms energy: -89.268952 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: 12.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -712.661962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.661962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.661962 (E_RNA) where: Base-Base interactions energy: -494.116 where: short stacking energy: -201.769 Base-Backbone interact. energy: -0.144 local terms energy: -218.401684 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -696.775308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.775308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.775308 (E_RNA) where: Base-Base interactions energy: -490.972 where: short stacking energy: -205.929 Base-Backbone interact. energy: -0.003 local terms energy: -205.800085 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -63.068 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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -683.781448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.781448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.781448 (E_RNA) where: Base-Base interactions energy: -481.489 where: short stacking energy: -190.186 Base-Backbone interact. energy: -0.086 local terms energy: -202.207043 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -59.001 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -675.317461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.317461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.317461 (E_RNA) where: Base-Base interactions energy: -467.972 where: short stacking energy: -186.233 Base-Backbone interact. energy: -0.197 local terms energy: -207.147609 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -58.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -617.755648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.755648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.755648 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -181.256 Base-Backbone interact. energy: -0.279 local terms energy: -181.008589 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -44.606 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -554.184559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.184559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184559 (E_RNA) where: Base-Base interactions energy: -393.591 where: short stacking energy: -166.363 Base-Backbone interact. energy: 1.092 local terms energy: -161.685542 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -43.214 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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -510.846219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.846219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.846219 (E_RNA) where: Base-Base interactions energy: -341.268 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.592 local terms energy: -168.986203 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.893 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -258.205878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.205878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.205878 (E_RNA) where: Base-Base interactions energy: -161.382 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.444 local terms energy: -96.379246 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -4.276 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: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -273.898050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.898050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.898050 (E_RNA) where: Base-Base interactions energy: -133.024 where: short stacking energy: -72.326 Base-Backbone interact. energy: -0.600 local terms energy: -140.273745 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -164.889055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.889055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.889055 (E_RNA) where: Base-Base interactions energy: -60.024 where: short stacking energy: -42.628 Base-Backbone interact. energy: -0.786 local terms energy: -104.078776 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: 3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -720.741071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.741071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.741071 (E_RNA) where: Base-Base interactions energy: -505.444 where: short stacking energy: -202.728 Base-Backbone interact. energy: -0.280 local terms energy: -215.016358 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -704.411659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.411659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.411659 (E_RNA) where: Base-Base interactions energy: -483.675 where: short stacking energy: -203.674 Base-Backbone interact. energy: 0.032 local terms energy: -220.768777 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -681.891644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.891644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.891644 (E_RNA) where: Base-Base interactions energy: -484.398 where: short stacking energy: -194.912 Base-Backbone interact. energy: -0.007 local terms energy: -197.486890 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -667.321274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.321274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.321274 (E_RNA) where: Base-Base interactions energy: -469.329 where: short stacking energy: -202.084 Base-Backbone interact. energy: -0.070 local terms energy: -197.922615 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -63.129 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: 236 Temperature: 1.100000 Total energy: -597.781449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.781449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.781449 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.626 local terms energy: -189.495115 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.169 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -600.671974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.671974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.671974 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.379 local terms energy: -184.307742 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -43.678 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -515.899687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.899687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.899687 (E_RNA) where: Base-Base interactions energy: -344.914 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.214 local terms energy: -170.771789 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -265.765852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.765852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.765852 (E_RNA) where: Base-Base interactions energy: -144.084 where: short stacking energy: -82.844 Base-Backbone interact. energy: -1.432 local terms energy: -120.249076 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -7.278 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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -256.722993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.722993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.722993 (E_RNA) where: Base-Base interactions energy: -133.909 where: short stacking energy: -72.366 Base-Backbone interact. energy: -0.679 local terms energy: -122.135452 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -5.522 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: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -164.193350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.193350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.193350 (E_RNA) where: Base-Base interactions energy: -59.451 where: short stacking energy: -50.809 Base-Backbone interact. energy: -1.127 local terms energy: -103.614754 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -706.719797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.719797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.719797 (E_RNA) where: Base-Base interactions energy: -502.341 where: short stacking energy: -206.441 Base-Backbone interact. energy: -0.045 local terms energy: -204.334160 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -701.442393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.442393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.442393 (E_RNA) where: Base-Base interactions energy: -492.575 where: short stacking energy: -205.492 Base-Backbone interact. energy: -0.003 local terms energy: -208.864587 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -685.327223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.327223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.327223 (E_RNA) where: Base-Base interactions energy: -481.680 where: short stacking energy: -201.744 Base-Backbone interact. energy: -0.086 local terms energy: -203.561096 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -672.638170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.638170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.638170 (E_RNA) where: Base-Base interactions energy: -469.640 where: short stacking energy: -205.810 Base-Backbone interact. energy: -0.142 local terms energy: -202.856172 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -597.672510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.672510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672510 (E_RNA) where: Base-Base interactions energy: -403.606 where: short stacking energy: -179.367 Base-Backbone interact. energy: -0.803 local terms energy: -193.262886 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -595.771726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771726 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.329 local terms energy: -174.069088 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -511.610472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.610472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.610472 (E_RNA) where: Base-Base interactions energy: -343.140 where: short stacking energy: -158.344 Base-Backbone interact. energy: 0.906 local terms energy: -169.375820 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -45.609 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -294.789133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.789133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.789133 (E_RNA) where: Base-Base interactions energy: -151.781 where: short stacking energy: -99.594 Base-Backbone interact. energy: -0.176 local terms energy: -142.831645 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -17.780 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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -259.504179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.504179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.504179 (E_RNA) where: Base-Base interactions energy: -146.473 where: short stacking energy: -74.010 Base-Backbone interact. energy: -0.245 local terms energy: -112.785784 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -5.517 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -174.137967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.137967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.137967 (E_RNA) where: Base-Base interactions energy: -61.687 where: short stacking energy: -58.514 Base-Backbone interact. energy: -0.904 local terms energy: -111.546988 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -715.730439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.730439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.730439 (E_RNA) where: Base-Base interactions energy: -501.827 where: short stacking energy: -206.837 Base-Backbone interact. energy: -0.105 local terms energy: -213.798903 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -67.033 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -706.350414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.350414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.350414 (E_RNA) where: Base-Base interactions energy: -493.827 where: short stacking energy: -199.208 Base-Backbone interact. energy: -0.014 local terms energy: -212.509187 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -678.873529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.873529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.873529 (E_RNA) where: Base-Base interactions energy: -477.326 where: short stacking energy: -205.944 Base-Backbone interact. energy: -0.004 local terms energy: -201.542914 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -671.965666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.965666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.965666 (E_RNA) where: Base-Base interactions energy: -482.283 where: short stacking energy: -192.208 Base-Backbone interact. energy: 0.077 local terms energy: -189.759313 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -60.583 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -604.746832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.746832 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -180.574 Base-Backbone interact. energy: -0.125 local terms energy: -185.471176 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -597.236423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236423 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -183.912 Base-Backbone interact. energy: -0.562 local terms energy: -171.102693 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.425 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -486.886931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.886931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.886931 (E_RNA) where: Base-Base interactions energy: -323.173 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.977 local terms energy: -162.737244 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -267.902863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.902863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.902863 (E_RNA) where: Base-Base interactions energy: -135.083 where: short stacking energy: -72.577 Base-Backbone interact. energy: -1.098 local terms energy: -131.722170 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -11.049 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: 238 Temperature: 1.300000 Total energy: -265.354460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.354460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.354460 (E_RNA) where: Base-Base interactions energy: -144.027 where: short stacking energy: -62.781 Base-Backbone interact. energy: -1.367 local terms energy: -119.960385 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -162.859942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.859942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.859942 (E_RNA) where: Base-Base interactions energy: -55.417 where: short stacking energy: -44.885 Base-Backbone interact. energy: -0.636 local terms energy: -106.806296 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: 3.937 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -707.132766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.132766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.132766 (E_RNA) where: Base-Base interactions energy: -493.470 where: short stacking energy: -203.245 Base-Backbone interact. energy: -0.122 local terms energy: -213.540707 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -701.105568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.105568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.105568 (E_RNA) where: Base-Base interactions energy: -495.887 where: short stacking energy: -208.136 Base-Backbone interact. energy: -0.499 local terms energy: -204.719775 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -66.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -691.144145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.144145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.144145 (E_RNA) where: Base-Base interactions energy: -478.971 where: short stacking energy: -209.319 Base-Backbone interact. energy: -0.680 local terms energy: -211.492843 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -64.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -673.399995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.399995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.399995 (E_RNA) where: Base-Base interactions energy: -473.196 where: short stacking energy: -196.761 Base-Backbone interact. energy: -0.001 local terms energy: -200.202503 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -581.733335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733335 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.331 local terms energy: -178.887572 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -53.033 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: 239 Temperature: 1.150000 Total energy: -594.191060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.191060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.191060 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.429 local terms energy: -179.496501 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -51.974 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -497.114874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.114874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.114874 (E_RNA) where: Base-Base interactions energy: -336.087 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.375 local terms energy: -160.652279 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -293.006690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.006690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.006690 (E_RNA) where: Base-Base interactions energy: -160.609 where: short stacking energy: -79.113 Base-Backbone interact. energy: 2.252 local terms energy: -134.649265 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -256.556981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.556981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.556981 (E_RNA) where: Base-Base interactions energy: -127.296 where: short stacking energy: -70.490 Base-Backbone interact. energy: -0.108 local terms energy: -129.153243 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -158.939776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.939776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.939776 (E_RNA) where: Base-Base interactions energy: -53.679 where: short stacking energy: -45.071 Base-Backbone interact. energy: 2.102 local terms energy: -107.363119 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: 6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -709.685048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.685048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.685048 (E_RNA) where: Base-Base interactions energy: -496.453 where: short stacking energy: -214.249 Base-Backbone interact. energy: -0.457 local terms energy: -212.775246 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -64.328 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -689.661364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.661364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.661364 (E_RNA) where: Base-Base interactions energy: -480.844 where: short stacking energy: -193.119 Base-Backbone interact. energy: 0.388 local terms energy: -209.204929 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -63.170 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: 240 Temperature: 1.000000 Total energy: -682.131620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.131620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.131620 (E_RNA) where: Base-Base interactions energy: -481.900 where: short stacking energy: -197.153 Base-Backbone interact. energy: -0.237 local terms energy: -199.994284 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -675.559327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.559327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.559327 (E_RNA) where: Base-Base interactions energy: -473.575 where: short stacking energy: -202.571 Base-Backbone interact. energy: -0.304 local terms energy: -201.679467 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -65.541 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: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -569.533267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.533267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533267 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.312 local terms energy: -167.885203 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -579.345986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345986 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.505 local terms energy: -173.988527 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -49.194 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: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -525.102413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.102413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.102413 (E_RNA) where: Base-Base interactions energy: -341.916 where: short stacking energy: -168.901 Base-Backbone interact. energy: 0.048 local terms energy: -183.234572 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -263.124445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.124445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.124445 (E_RNA) where: Base-Base interactions energy: -140.656 where: short stacking energy: -84.953 Base-Backbone interact. energy: 0.516 local terms energy: -122.984383 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -255.409579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.409579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.409579 (E_RNA) where: Base-Base interactions energy: -136.814 where: short stacking energy: -81.090 Base-Backbone interact. energy: -0.588 local terms energy: -118.007225 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -2.434 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -168.345011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.345011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.345011 (E_RNA) where: Base-Base interactions energy: -44.066 where: short stacking energy: -42.968 Base-Backbone interact. energy: -0.335 local terms energy: -123.944372 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: 5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -709.831977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.831977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.831977 (E_RNA) where: Base-Base interactions energy: -501.605 where: short stacking energy: -195.910 Base-Backbone interact. energy: -0.412 local terms energy: -207.815352 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -63.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -683.893007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.893007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.893007 (E_RNA) where: Base-Base interactions energy: -476.701 where: short stacking energy: -199.716 Base-Backbone interact. energy: -0.080 local terms energy: -207.112053 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -64.957 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -703.994312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.994312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.994312 (E_RNA) where: Base-Base interactions energy: -482.645 where: short stacking energy: -205.409 Base-Backbone interact. energy: -0.344 local terms energy: -221.005689 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -67.199 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -674.228053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.228053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.228053 (E_RNA) where: Base-Base interactions energy: -479.321 where: short stacking energy: -192.871 Base-Backbone interact. energy: -1.076 local terms energy: -193.830926 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -574.370685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370685 (E_RNA) where: Base-Base interactions energy: -404.594 where: short stacking energy: -173.997 Base-Backbone interact. energy: 1.381 local terms energy: -171.157720 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -557.676835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.676835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676835 (E_RNA) where: Base-Base interactions energy: -374.329 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.916 local terms energy: -182.431933 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -514.664713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.664713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.664713 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.163 local terms energy: -153.251082 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -252.659000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.659000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.659000 (E_RNA) where: Base-Base interactions energy: -130.520 where: short stacking energy: -71.512 Base-Backbone interact. energy: -0.603 local terms energy: -121.535288 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -282.426620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.426620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.426620 (E_RNA) where: Base-Base interactions energy: -171.902 where: short stacking energy: -88.699 Base-Backbone interact. energy: -0.120 local terms energy: -110.404531 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -164.531232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.531232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.531232 (E_RNA) where: Base-Base interactions energy: -68.870 where: short stacking energy: -62.567 Base-Backbone interact. energy: -0.482 local terms energy: -95.179378 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -714.668568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.668568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.668568 (E_RNA) where: Base-Base interactions energy: -495.750 where: short stacking energy: -215.934 Base-Backbone interact. energy: -0.428 local terms energy: -218.491324 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -66.961 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -698.081769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.081769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.081769 (E_RNA) where: Base-Base interactions energy: -489.235 where: short stacking energy: -208.192 Base-Backbone interact. energy: -0.294 local terms energy: -208.553355 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -677.195318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.195318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.195318 (E_RNA) where: Base-Base interactions energy: -482.589 where: short stacking energy: -203.099 Base-Backbone interact. energy: -0.296 local terms energy: -194.310497 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -62.121 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -677.038334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.038334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.038334 (E_RNA) where: Base-Base interactions energy: -484.212 where: short stacking energy: -199.711 Base-Backbone interact. energy: -0.008 local terms energy: -192.817983 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -59.769 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: 242 Temperature: 1.100000 Total energy: -586.611099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.611099 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.723 local terms energy: -188.668583 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -46.054 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: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -571.842895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842895 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.130 local terms energy: -178.876242 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -47.572 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: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -498.343128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.343128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.343128 (E_RNA) where: Base-Base interactions energy: -329.451 where: short stacking energy: -141.820 Base-Backbone interact. energy: -1.082 local terms energy: -167.810081 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -274.975481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.975481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.975481 (E_RNA) where: Base-Base interactions energy: -135.513 where: short stacking energy: -84.739 Base-Backbone interact. energy: 0.860 local terms energy: -140.322259 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -192.601795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.601795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.601795 (E_RNA) where: Base-Base interactions energy: -83.448 where: short stacking energy: -74.929 Base-Backbone interact. energy: -0.464 local terms energy: -108.690222 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -245.391387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.391387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.391387 (E_RNA) where: Base-Base interactions energy: -126.979 where: short stacking energy: -65.519 Base-Backbone interact. energy: 0.723 local terms energy: -119.135292 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -23.494 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -697.270091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.270091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.270091 (E_RNA) where: Base-Base interactions energy: -480.978 where: short stacking energy: -194.805 Base-Backbone interact. energy: -0.081 local terms energy: -216.210949 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -682.620138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.620138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.620138 (E_RNA) where: Base-Base interactions energy: -469.269 where: short stacking energy: -194.654 Base-Backbone interact. energy: -1.274 local terms energy: -212.076763 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -696.966498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.966498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.966498 (E_RNA) where: Base-Base interactions energy: -481.006 where: short stacking energy: -212.074 Base-Backbone interact. energy: -0.596 local terms energy: -215.364893 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -67.161 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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -681.541659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.541659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.541659 (E_RNA) where: Base-Base interactions energy: -478.216 where: short stacking energy: -188.259 Base-Backbone interact. energy: -0.006 local terms energy: -203.319902 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -63.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -588.871335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871335 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -186.828 Base-Backbone interact. energy: -0.187 local terms energy: -166.658846 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -53.549 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -592.837974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.837974 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.596 local terms energy: -175.621848 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -512.745817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.745817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.745817 (E_RNA) where: Base-Base interactions energy: -344.738 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.211 local terms energy: -167.796837 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -42.808 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -276.527837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.527837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.527837 (E_RNA) where: Base-Base interactions energy: -157.184 where: short stacking energy: -72.005 Base-Backbone interact. energy: -0.850 local terms energy: -118.493577 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -174.470404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.470404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.470404 (E_RNA) where: Base-Base interactions energy: -61.062 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.062 local terms energy: -113.346147 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -244.319974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.319974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.319974 (E_RNA) where: Base-Base interactions energy: -135.585 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.348 local terms energy: -108.387115 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -13.380 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: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -710.959913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.959913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.959913 (E_RNA) where: Base-Base interactions energy: -497.868 where: short stacking energy: -207.829 Base-Backbone interact. energy: -0.056 local terms energy: -213.035433 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -704.339545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.339545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.339545 (E_RNA) where: Base-Base interactions energy: -478.814 where: short stacking energy: -213.587 Base-Backbone interact. energy: -0.028 local terms energy: -225.498302 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -683.016440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.016440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.016440 (E_RNA) where: Base-Base interactions energy: -485.966 where: short stacking energy: -197.403 Base-Backbone interact. energy: 0.246 local terms energy: -197.296198 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -672.770936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.770936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.770936 (E_RNA) where: Base-Base interactions energy: -481.571 where: short stacking energy: -204.397 Base-Backbone interact. energy: -0.141 local terms energy: -191.059115 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -63.074 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -600.448876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448876 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -168.924 Base-Backbone interact. energy: -1.213 local terms energy: -184.412468 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.265 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -566.718931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.718931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718931 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -152.062 Base-Backbone interact. energy: 2.527 local terms energy: -168.072104 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -526.549839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.549839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.549839 (E_RNA) where: Base-Base interactions energy: -356.002 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.954 local terms energy: -169.594021 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -281.456206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.456206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.456206 (E_RNA) where: Base-Base interactions energy: -154.030 where: short stacking energy: -91.733 Base-Backbone interact. energy: -0.503 local terms energy: -126.923582 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -24.354 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -272.010027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.010027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.010027 (E_RNA) where: Base-Base interactions energy: -144.909 where: short stacking energy: -80.928 Base-Backbone interact. energy: -0.234 local terms energy: -126.867355 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -16.452 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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -165.574360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.574360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.574360 (E_RNA) where: Base-Base interactions energy: -60.669 where: short stacking energy: -44.446 Base-Backbone interact. energy: -0.478 local terms energy: -104.427364 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: 4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -710.322007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.322007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.322007 (E_RNA) where: Base-Base interactions energy: -496.640 where: short stacking energy: -208.885 Base-Backbone interact. energy: -0.052 local terms energy: -213.630069 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -69.189 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -699.143883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.143883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.143883 (E_RNA) where: Base-Base interactions energy: -483.517 where: short stacking energy: -196.890 Base-Backbone interact. energy: -1.492 local terms energy: -214.134683 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -671.524228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.524228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.524228 (E_RNA) where: Base-Base interactions energy: -471.445 where: short stacking energy: -195.459 Base-Backbone interact. energy: -0.053 local terms energy: -200.026563 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -672.835091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.835091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.835091 (E_RNA) where: Base-Base interactions energy: -469.894 where: short stacking energy: -200.092 Base-Backbone interact. energy: -0.135 local terms energy: -202.805942 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -58.770 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -624.407761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.407761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.407761 (E_RNA) where: Base-Base interactions energy: -439.475 where: short stacking energy: -167.039 Base-Backbone interact. energy: 0.298 local terms energy: -185.230737 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -559.488273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.488273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.488273 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.452 local terms energy: -169.233144 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -40.328 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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -519.995781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.995781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.995781 (E_RNA) where: Base-Base interactions energy: -362.094 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.437 local terms energy: -157.464331 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -255.440084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.440084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.440084 (E_RNA) where: Base-Base interactions energy: -132.961 where: short stacking energy: -69.855 Base-Backbone interact. energy: -0.713 local terms energy: -121.765722 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -272.792546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.792546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.792546 (E_RNA) where: Base-Base interactions energy: -154.450 where: short stacking energy: -82.168 Base-Backbone interact. energy: -0.606 local terms energy: -117.736559 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -188.310736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.310736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.310736 (E_RNA) where: Base-Base interactions energy: -80.672 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.870 local terms energy: -106.767985 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -710.212763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.212763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.212763 (E_RNA) where: Base-Base interactions energy: -493.002 where: short stacking energy: -208.476 Base-Backbone interact. energy: -0.078 local terms energy: -217.133244 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -701.650855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.650855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.650855 (E_RNA) where: Base-Base interactions energy: -486.829 where: short stacking energy: -203.668 Base-Backbone interact. energy: -1.284 local terms energy: -213.537870 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -67.050 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -686.093224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.093224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.093224 (E_RNA) where: Base-Base interactions energy: -491.980 where: short stacking energy: -208.786 Base-Backbone interact. energy: -0.128 local terms energy: -193.985984 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -654.700716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.700716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.700716 (E_RNA) where: Base-Base interactions energy: -462.591 where: short stacking energy: -179.323 Base-Backbone interact. energy: -0.324 local terms energy: -191.785648 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -53.150 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: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -625.387063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.387063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.387063 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -182.601 Base-Backbone interact. energy: -0.207 local terms energy: -184.565500 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -582.704461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.704461 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -174.751 Base-Backbone interact. energy: -2.148 local terms energy: -172.417966 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -516.965257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.965257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.965257 (E_RNA) where: Base-Base interactions energy: -349.821 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.282 local terms energy: -166.862369 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -43.184 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: 246 Temperature: 1.250000 Total energy: -285.758645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.758645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.758645 (E_RNA) where: Base-Base interactions energy: -160.890 where: short stacking energy: -87.297 Base-Backbone interact. energy: -0.300 local terms energy: -124.568981 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -16.118 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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -177.965229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.965229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.965229 (E_RNA) where: Base-Base interactions energy: -69.274 where: short stacking energy: -40.375 Base-Backbone interact. energy: 0.252 local terms energy: -108.944035 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: 11.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -244.002486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.002486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.002486 (E_RNA) where: Base-Base interactions energy: -123.384 where: short stacking energy: -72.626 Base-Backbone interact. energy: -0.458 local terms energy: -120.160286 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -714.479099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.479099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.479099 (E_RNA) where: Base-Base interactions energy: -497.348 where: short stacking energy: -211.991 Base-Backbone interact. energy: -1.137 local terms energy: -215.994273 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -692.076168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.076168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.076168 (E_RNA) where: Base-Base interactions energy: -482.413 where: short stacking energy: -202.297 Base-Backbone interact. energy: -0.010 local terms energy: -209.652797 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -66.870 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -691.789693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.789693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.789693 (E_RNA) where: Base-Base interactions energy: -476.249 where: short stacking energy: -220.698 Base-Backbone interact. energy: -0.258 local terms energy: -215.283580 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -68.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -663.977279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.977279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.977279 (E_RNA) where: Base-Base interactions energy: -466.516 where: short stacking energy: -189.620 Base-Backbone interact. energy: -0.745 local terms energy: -196.716221 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -620.799202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.799202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.799202 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -182.882 Base-Backbone interact. energy: -0.548 local terms energy: -182.196187 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -603.019204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.019204 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -187.787 Base-Backbone interact. energy: 1.098 local terms energy: -186.230780 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -520.706704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.706704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.706704 (E_RNA) where: Base-Base interactions energy: -349.040 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.180 local terms energy: -171.486069 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.856 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: 247 Temperature: 1.250000 Total energy: -279.598490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.598490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.598490 (E_RNA) where: Base-Base interactions energy: -152.906 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.733 local terms energy: -125.959421 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -174.840847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.840847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.840847 (E_RNA) where: Base-Base interactions energy: -66.229 where: short stacking energy: -59.062 Base-Backbone interact. energy: -1.217 local terms energy: -107.394613 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -255.578731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.578731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.578731 (E_RNA) where: Base-Base interactions energy: -135.910 where: short stacking energy: -75.266 Base-Backbone interact. energy: -0.368 local terms energy: -119.299976 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -703.317022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.317022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.317022 (E_RNA) where: Base-Base interactions energy: -493.579 where: short stacking energy: -207.764 Base-Backbone interact. energy: -2.320 local terms energy: -207.418500 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -67.910 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -689.656579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.656579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.656579 (E_RNA) where: Base-Base interactions energy: -483.606 where: short stacking energy: -192.732 Base-Backbone interact. energy: -0.210 local terms energy: -205.840118 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -57.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -680.373192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.373192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.373192 (E_RNA) where: Base-Base interactions energy: -473.205 where: short stacking energy: -204.570 Base-Backbone interact. energy: -0.427 local terms energy: -206.741093 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -63.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -676.666537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.666537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.666537 (E_RNA) where: Base-Base interactions energy: -466.325 where: short stacking energy: -191.810 Base-Backbone interact. energy: -0.076 local terms energy: -210.264958 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -62.545 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: 248 Temperature: 1.100000 Total energy: -626.150410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.150410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.150410 (E_RNA) where: Base-Base interactions energy: -448.125 where: short stacking energy: -172.813 Base-Backbone interact. energy: -1.166 local terms energy: -176.859492 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -584.110676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110676 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.103 local terms energy: -177.344726 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.565 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -527.580205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.580205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580205 (E_RNA) where: Base-Base interactions energy: -345.971 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.210 local terms energy: -181.398802 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -295.893752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.893752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.893752 (E_RNA) where: Base-Base interactions energy: -169.394 where: short stacking energy: -87.003 Base-Backbone interact. energy: -0.097 local terms energy: -126.402464 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -279.901912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.901912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.901912 (E_RNA) where: Base-Base interactions energy: -155.207 where: short stacking energy: -79.892 Base-Backbone interact. energy: -1.145 local terms energy: -123.550267 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -242.286330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.286330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.286330 (E_RNA) where: Base-Base interactions energy: -141.240 where: short stacking energy: -83.407 Base-Backbone interact. energy: 0.807 local terms energy: -101.853639 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -703.302570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.302570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.302570 (E_RNA) where: Base-Base interactions energy: -487.856 where: short stacking energy: -193.913 Base-Backbone interact. energy: -1.055 local terms energy: -214.391747 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -696.564967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.564967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.564967 (E_RNA) where: Base-Base interactions energy: -496.722 where: short stacking energy: -212.013 Base-Backbone interact. energy: -0.010 local terms energy: -199.833169 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -66.424 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -690.433868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.433868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.433868 (E_RNA) where: Base-Base interactions energy: -492.527 where: short stacking energy: -198.049 Base-Backbone interact. energy: -0.375 local terms energy: -197.531255 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -671.077231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.077231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.077231 (E_RNA) where: Base-Base interactions energy: -474.496 where: short stacking energy: -193.115 Base-Backbone interact. energy: -0.137 local terms energy: -196.443751 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -58.622 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -603.185941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.185941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185941 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -165.954 Base-Backbone interact. energy: -1.309 local terms energy: -173.371788 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -581.300617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.300617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.300617 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.705 local terms energy: -186.774774 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -55.542 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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -513.956914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.956914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.956914 (E_RNA) where: Base-Base interactions energy: -349.013 where: short stacking energy: -160.413 Base-Backbone interact. energy: -1.555 local terms energy: -163.388443 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -54.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -279.596290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.596290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.596290 (E_RNA) where: Base-Base interactions energy: -137.470 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.499 local terms energy: -141.627132 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -15.721 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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -313.905400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.905400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.905400 (E_RNA) where: Base-Base interactions energy: -187.426 where: short stacking energy: -93.214 Base-Backbone interact. energy: -1.337 local terms energy: -125.142500 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -16.803 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -258.172916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.172916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.172916 (E_RNA) where: Base-Base interactions energy: -128.233 where: short stacking energy: -78.478 Base-Backbone interact. energy: -1.827 local terms energy: -128.113374 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.701 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: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -707.895107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.895107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.895107 (E_RNA) where: Base-Base interactions energy: -498.196 where: short stacking energy: -206.540 Base-Backbone interact. energy: -0.038 local terms energy: -209.660904 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -694.845925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.845925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.845925 (E_RNA) where: Base-Base interactions energy: -488.293 where: short stacking energy: -193.657 Base-Backbone interact. energy: -0.446 local terms energy: -206.106761 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -679.097976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.097976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.097976 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -193.803 Base-Backbone interact. energy: -0.184 local terms energy: -206.596265 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -679.700591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.700591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.700591 (E_RNA) where: Base-Base interactions energy: -477.959 where: short stacking energy: -203.956 Base-Backbone interact. energy: -0.255 local terms energy: -201.486566 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -595.825837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825837 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -171.500 Base-Backbone interact. energy: -1.082 local terms energy: -180.855346 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -599.025701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.025701 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -163.185 Base-Backbone interact. energy: -1.181 local terms energy: -171.761130 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.005 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -504.111041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.111041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.111041 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.608 local terms energy: -176.038618 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.563 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -281.705535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.705535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.705535 (E_RNA) where: Base-Base interactions energy: -153.597 where: short stacking energy: -83.759 Base-Backbone interact. energy: -0.844 local terms energy: -127.264335 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -309.930581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.930581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.930581 (E_RNA) where: Base-Base interactions energy: -185.301 where: short stacking energy: -78.717 Base-Backbone interact. energy: 0.092 local terms energy: -124.722030 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -9.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -250.289771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.289771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.289771 (E_RNA) where: Base-Base interactions energy: -135.022 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.224 local terms energy: -115.044003 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -7.239 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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -726.283566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.283566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.283566 (E_RNA) where: Base-Base interactions energy: -505.014 where: short stacking energy: -219.369 Base-Backbone interact. energy: -0.089 local terms energy: -221.180393 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -703.382650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.382650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.382650 (E_RNA) where: Base-Base interactions energy: -495.433 where: short stacking energy: -215.685 Base-Backbone interact. energy: -0.118 local terms energy: -207.831375 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -687.779664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.779664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.779664 (E_RNA) where: Base-Base interactions energy: -486.940 where: short stacking energy: -202.662 Base-Backbone interact. energy: 0.354 local terms energy: -201.193457 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -60.373 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -671.841738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.841738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.841738 (E_RNA) where: Base-Base interactions energy: -473.816 where: short stacking energy: -193.748 Base-Backbone interact. energy: -0.085 local terms energy: -197.940299 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -59.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -599.539481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.539481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539481 (E_RNA) where: Base-Base interactions energy: -413.598 where: short stacking energy: -183.479 Base-Backbone interact. energy: -0.186 local terms energy: -185.756148 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -532.271235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.271235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.271235 (E_RNA) where: Base-Base interactions energy: -364.394 where: short stacking energy: -160.594 Base-Backbone interact. energy: -1.214 local terms energy: -166.662847 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -575.580946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580946 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -157.848 Base-Backbone interact. energy: -1.420 local terms energy: -166.722210 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -47.091 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: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -299.670053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.670053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.670053 (E_RNA) where: Base-Base interactions energy: -174.493 where: short stacking energy: -88.362 Base-Backbone interact. energy: -1.520 local terms energy: -123.656975 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -283.464033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.464033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.464033 (E_RNA) where: Base-Base interactions energy: -149.436 where: short stacking energy: -84.597 Base-Backbone interact. energy: -1.533 local terms energy: -132.495740 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -21.968 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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -257.137841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.137841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.137841 (E_RNA) where: Base-Base interactions energy: -130.835 where: short stacking energy: -78.326 Base-Backbone interact. energy: -0.767 local terms energy: -125.535813 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -712.243510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.243510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.243510 (E_RNA) where: Base-Base interactions energy: -497.329 where: short stacking energy: -206.896 Base-Backbone interact. energy: -0.483 local terms energy: -214.431709 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -63.587 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: 252 Temperature: 0.950000 Total energy: -709.883378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.883378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.883378 (E_RNA) where: Base-Base interactions energy: -486.619 where: short stacking energy: -213.810 Base-Backbone interact. energy: -0.019 local terms energy: -223.244739 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -67.116 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -683.461673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.461673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.461673 (E_RNA) where: Base-Base interactions energy: -480.313 where: short stacking energy: -210.243 Base-Backbone interact. energy: -0.022 local terms energy: -203.127145 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -691.214459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.214459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.214459 (E_RNA) where: Base-Base interactions energy: -480.558 where: short stacking energy: -200.993 Base-Backbone interact. energy: -0.005 local terms energy: -210.651822 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -608.058964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.058964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.058964 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -182.851 Base-Backbone interact. energy: -1.302 local terms energy: -180.108827 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -517.478672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.478672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.478672 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -161.861 Base-Backbone interact. energy: -1.673 local terms energy: -171.068955 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -598.120621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.120621 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -168.879 Base-Backbone interact. energy: -1.956 local terms energy: -174.736151 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -312.346658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.346658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.346658 (E_RNA) where: Base-Base interactions energy: -187.456 where: short stacking energy: -79.426 Base-Backbone interact. energy: -0.453 local terms energy: -124.437656 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -273.162321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.162321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.162321 (E_RNA) where: Base-Base interactions energy: -150.305 where: short stacking energy: -66.248 Base-Backbone interact. energy: -1.015 local terms energy: -121.842508 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -7.475 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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -234.713894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.713894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.713894 (E_RNA) where: Base-Base interactions energy: -125.544 where: short stacking energy: -61.740 Base-Backbone interact. energy: 1.157 local terms energy: -110.327430 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -713.042758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.042758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.042758 (E_RNA) where: Base-Base interactions energy: -491.793 where: short stacking energy: -207.009 Base-Backbone interact. energy: -0.009 local terms energy: -221.240569 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -64.090 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: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -711.473257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.473257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.473257 (E_RNA) where: Base-Base interactions energy: -497.546 where: short stacking energy: -214.171 Base-Backbone interact. energy: -1.762 local terms energy: -212.164618 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -66.028 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -688.991885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.991885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.991885 (E_RNA) where: Base-Base interactions energy: -478.329 where: short stacking energy: -205.305 Base-Backbone interact. energy: -0.025 local terms energy: -210.638321 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -66.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -671.347592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.347592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.347592 (E_RNA) where: Base-Base interactions energy: -474.936 where: short stacking energy: -206.238 Base-Backbone interact. energy: -2.369 local terms energy: -194.042478 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -64.911 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -593.563477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563477 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -179.925 Base-Backbone interact. energy: 0.678 local terms energy: -184.492715 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -578.569234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.569234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569234 (E_RNA) where: Base-Base interactions energy: -414.730 where: short stacking energy: -162.289 Base-Backbone interact. energy: 2.583 local terms energy: -166.422757 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -532.353773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.353773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.353773 (E_RNA) where: Base-Base interactions energy: -345.645 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.361 local terms energy: -186.347663 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -44.293 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: 253 Temperature: 1.250000 Total energy: -338.543403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.543403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.543403 (E_RNA) where: Base-Base interactions energy: -217.456 where: short stacking energy: -88.899 Base-Backbone interact. energy: 0.476 local terms energy: -121.563656 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.162 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -273.439129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.439129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.439129 (E_RNA) where: Base-Base interactions energy: -148.444 where: short stacking energy: -76.397 Base-Backbone interact. energy: -0.435 local terms energy: -124.560024 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -226.956961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.956961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.956961 (E_RNA) where: Base-Base interactions energy: -121.535 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.267 local terms energy: -105.155859 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: 4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -713.992605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.992605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.992605 (E_RNA) where: Base-Base interactions energy: -494.789 where: short stacking energy: -209.067 Base-Backbone interact. energy: -0.003 local terms energy: -219.200459 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -65.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -692.429302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.429302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.429302 (E_RNA) where: Base-Base interactions energy: -477.986 where: short stacking energy: -213.771 Base-Backbone interact. energy: -0.514 local terms energy: -213.929274 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -67.558 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: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -690.253664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.253664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.253664 (E_RNA) where: Base-Base interactions energy: -477.693 where: short stacking energy: -203.624 Base-Backbone interact. energy: -0.001 local terms energy: -212.559792 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -666.516701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.516701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.516701 (E_RNA) where: Base-Base interactions energy: -469.423 where: short stacking energy: -190.569 Base-Backbone interact. energy: -0.023 local terms energy: -197.070802 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -595.523494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523494 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -180.502 Base-Backbone interact. energy: 0.193 local terms energy: -173.390820 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -54.425 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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -542.585136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.585136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.585136 (E_RNA) where: Base-Base interactions energy: -391.442 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.761 local terms energy: -150.381583 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -510.334627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.334627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.334627 (E_RNA) where: Base-Base interactions energy: -340.026 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.117 local terms energy: -170.191139 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -47.476 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -323.749604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.749604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.749604 (E_RNA) where: Base-Base interactions energy: -196.553 where: short stacking energy: -100.823 Base-Backbone interact. energy: -0.936 local terms energy: -126.261414 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -22.544 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -265.457814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.457814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.457814 (E_RNA) where: Base-Base interactions energy: -156.983 where: short stacking energy: -92.001 Base-Backbone interact. energy: 0.408 local terms energy: -108.883312 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -248.756337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.756337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.756337 (E_RNA) where: Base-Base interactions energy: -125.209 where: short stacking energy: -74.893 Base-Backbone interact. energy: 2.630 local terms energy: -126.177492 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -714.927914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.927914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.927914 (E_RNA) where: Base-Base interactions energy: -503.732 where: short stacking energy: -217.121 Base-Backbone interact. energy: -0.172 local terms energy: -211.023274 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -694.600273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.600273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.600273 (E_RNA) where: Base-Base interactions energy: -482.801 where: short stacking energy: -188.273 Base-Backbone interact. energy: -0.449 local terms energy: -211.349616 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -57.988 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -692.121024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.121024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.121024 (E_RNA) where: Base-Base interactions energy: -486.773 where: short stacking energy: -204.077 Base-Backbone interact. energy: -0.456 local terms energy: -204.892090 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -669.231342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.231342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.231342 (E_RNA) where: Base-Base interactions energy: -455.113 where: short stacking energy: -195.888 Base-Backbone interact. energy: -0.969 local terms energy: -213.149795 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -595.106459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.106459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106459 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -183.751 Base-Backbone interact. energy: -0.538 local terms energy: -168.140310 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -550.300235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.300235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300235 (E_RNA) where: Base-Base interactions energy: -374.699 where: short stacking energy: -163.190 Base-Backbone interact. energy: 3.106 local terms energy: -178.706969 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -523.152565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.152565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152565 (E_RNA) where: Base-Base interactions energy: -356.026 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.406 local terms energy: -166.720821 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -342.083406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.083406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.083406 (E_RNA) where: Base-Base interactions energy: -201.954 where: short stacking energy: -94.524 Base-Backbone interact. energy: -2.706 local terms energy: -137.423593 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -250.028329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.028329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.028329 (E_RNA) where: Base-Base interactions energy: -110.540 where: short stacking energy: -63.453 Base-Backbone interact. energy: -1.303 local terms energy: -138.184683 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -239.899964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.899964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.899964 (E_RNA) where: Base-Base interactions energy: -128.840 where: short stacking energy: -64.374 Base-Backbone interact. energy: 1.731 local terms energy: -112.791301 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -3.752 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: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -716.683645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.683645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.683645 (E_RNA) where: Base-Base interactions energy: -497.847 where: short stacking energy: -216.345 Base-Backbone interact. energy: -0.014 local terms energy: -218.822293 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -67.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -690.177382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.177382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.177382 (E_RNA) where: Base-Base interactions energy: -489.527 where: short stacking energy: -202.016 Base-Backbone interact. energy: -0.170 local terms energy: -200.479964 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -676.702738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.702738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.702738 (E_RNA) where: Base-Base interactions energy: -484.595 where: short stacking energy: -189.979 Base-Backbone interact. energy: -0.233 local terms energy: -191.874888 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -61.960 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -669.549969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.549969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.549969 (E_RNA) where: Base-Base interactions energy: -466.814 where: short stacking energy: -204.229 Base-Backbone interact. energy: -0.267 local terms energy: -202.468938 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -67.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -603.514542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.514542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.514542 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.527 local terms energy: -190.938980 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -550.712464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712464 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -148.843 Base-Backbone interact. energy: -3.003 local terms energy: -170.430116 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -33.804 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -525.434810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.434810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.434810 (E_RNA) where: Base-Base interactions energy: -359.359 where: short stacking energy: -165.274 Base-Backbone interact. energy: 0.065 local terms energy: -166.141010 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -321.496040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.496040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.496040 (E_RNA) where: Base-Base interactions energy: -188.623 where: short stacking energy: -78.640 Base-Backbone interact. energy: -1.158 local terms energy: -131.714737 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -260.777811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.777811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.777811 (E_RNA) where: Base-Base interactions energy: -135.786 where: short stacking energy: -70.953 Base-Backbone interact. energy: 0.857 local terms energy: -125.848559 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -223.910130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.910130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.910130 (E_RNA) where: Base-Base interactions energy: -116.867 where: short stacking energy: -71.644 Base-Backbone interact. energy: 0.040 local terms energy: -107.083236 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -22.421 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -715.712997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.712997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.712997 (E_RNA) where: Base-Base interactions energy: -499.455 where: short stacking energy: -214.144 Base-Backbone interact. energy: -0.260 local terms energy: -215.997844 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -702.497526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.497526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.497526 (E_RNA) where: Base-Base interactions energy: -493.593 where: short stacking energy: -206.517 Base-Backbone interact. energy: -0.419 local terms energy: -208.485888 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -61.420 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -676.343509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.343509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.343509 (E_RNA) where: Base-Base interactions energy: -470.283 where: short stacking energy: -188.520 Base-Backbone interact. energy: -0.699 local terms energy: -205.361253 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -668.731182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.731182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.731182 (E_RNA) where: Base-Base interactions energy: -472.135 where: short stacking energy: -191.934 Base-Backbone interact. energy: -1.312 local terms energy: -195.283402 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -600.233669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233669 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.147 local terms energy: -194.379036 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -527.824582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.824582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.824582 (E_RNA) where: Base-Base interactions energy: -356.824 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.655 local terms energy: -170.345247 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -47.189 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: 257 Temperature: 1.200000 Total energy: -529.729971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.729971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.729971 (E_RNA) where: Base-Base interactions energy: -364.150 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.141 local terms energy: -165.439244 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -326.263398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.263398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.263398 (E_RNA) where: Base-Base interactions energy: -202.544 where: short stacking energy: -108.840 Base-Backbone interact. energy: -0.522 local terms energy: -123.197548 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -321.258886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.258886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.258886 (E_RNA) where: Base-Base interactions energy: -195.392 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.394 local terms energy: -125.473233 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -17.173 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -202.956224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.956224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.956224 (E_RNA) where: Base-Base interactions energy: -108.207 where: short stacking energy: -59.190 Base-Backbone interact. energy: 0.900 local terms energy: -95.648543 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -4.815 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: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -710.112703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.112703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.112703 (E_RNA) where: Base-Base interactions energy: -489.353 where: short stacking energy: -218.048 Base-Backbone interact. energy: -0.576 local terms energy: -220.183623 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -69.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -679.944226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.944226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.944226 (E_RNA) where: Base-Base interactions energy: -476.205 where: short stacking energy: -202.676 Base-Backbone interact. energy: -0.045 local terms energy: -203.693690 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -64.719 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -678.701629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.701629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.701629 (E_RNA) where: Base-Base interactions energy: -482.178 where: short stacking energy: -197.084 Base-Backbone interact. energy: 0.204 local terms energy: -196.727008 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -665.450187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.450187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.450187 (E_RNA) where: Base-Base interactions energy: -454.232 where: short stacking energy: -185.461 Base-Backbone interact. energy: -0.499 local terms energy: -210.719257 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -59.486 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -612.114569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.114569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.114569 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -185.229 Base-Backbone interact. energy: -0.227 local terms energy: -182.374310 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -54.078 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -520.746744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.746744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.746744 (E_RNA) where: Base-Base interactions energy: -346.984 where: short stacking energy: -166.012 Base-Backbone interact. energy: 0.147 local terms energy: -173.909219 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -541.172744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.172744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.172744 (E_RNA) where: Base-Base interactions energy: -374.776 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.477 local terms energy: -165.920079 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -44.041 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -285.884031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.884031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.884031 (E_RNA) where: Base-Base interactions energy: -162.481 where: short stacking energy: -84.397 Base-Backbone interact. energy: 0.937 local terms energy: -124.339946 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -298.897366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.897366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.897366 (E_RNA) where: Base-Base interactions energy: -178.359 where: short stacking energy: -79.698 Base-Backbone interact. energy: -1.984 local terms energy: -118.554851 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -192.684133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.684133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.684133 (E_RNA) where: Base-Base interactions energy: -79.542 where: short stacking energy: -54.718 Base-Backbone interact. energy: -0.797 local terms energy: -112.345438 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -713.318120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.318120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.318120 (E_RNA) where: Base-Base interactions energy: -500.477 where: short stacking energy: -201.436 Base-Backbone interact. energy: -0.011 local terms energy: -212.829349 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -65.396 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: 259 Temperature: 0.950000 Total energy: -694.460026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.460026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.460026 (E_RNA) where: Base-Base interactions energy: -486.878 where: short stacking energy: -206.564 Base-Backbone interact. energy: -0.091 local terms energy: -207.491558 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -679.660596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.660596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.660596 (E_RNA) where: Base-Base interactions energy: -469.576 where: short stacking energy: -202.633 Base-Backbone interact. energy: -0.255 local terms energy: -209.829684 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -671.637387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.637387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.637387 (E_RNA) where: Base-Base interactions energy: -471.249 where: short stacking energy: -194.952 Base-Backbone interact. energy: -0.052 local terms energy: -200.335980 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -597.032234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032234 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -175.461 Base-Backbone interact. energy: -1.683 local terms energy: -177.571517 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -570.514025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514025 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.322 local terms energy: -178.985037 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -508.371653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.371653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.371653 (E_RNA) where: Base-Base interactions energy: -332.366 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.225 local terms energy: -175.780177 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -43.518 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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -284.013224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.013224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.013224 (E_RNA) where: Base-Base interactions energy: -169.207 where: short stacking energy: -89.641 Base-Backbone interact. energy: -1.390 local terms energy: -113.416081 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -280.861512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.861512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.861512 (E_RNA) where: Base-Base interactions energy: -152.651 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.220 local terms energy: -127.991218 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -16.279 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -161.092423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.092423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.092423 (E_RNA) where: Base-Base interactions energy: -70.399 where: short stacking energy: -48.064 Base-Backbone interact. energy: -0.473 local terms energy: -90.220208 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -713.407339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.407339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.407339 (E_RNA) where: Base-Base interactions energy: -489.358 where: short stacking energy: -197.399 Base-Backbone interact. energy: -2.758 local terms energy: -221.290810 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -697.719877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.719877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.719877 (E_RNA) where: Base-Base interactions energy: -480.794 where: short stacking energy: -205.697 Base-Backbone interact. energy: -2.237 local terms energy: -214.689357 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -67.451 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: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -688.853879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.853879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.853879 (E_RNA) where: Base-Base interactions energy: -476.857 where: short stacking energy: -202.840 Base-Backbone interact. energy: -0.500 local terms energy: -211.496872 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -681.904184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.904184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.904184 (E_RNA) where: Base-Base interactions energy: -479.373 where: short stacking energy: -201.233 Base-Backbone interact. energy: -1.189 local terms energy: -201.342109 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -577.219680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219680 (E_RNA) where: Base-Base interactions energy: -398.039 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.648 local terms energy: -178.532765 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -581.661193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661193 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.141 local terms energy: -188.712012 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -53.443 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -507.302098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.302098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.302098 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.320 local terms energy: -167.761885 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -48.726 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -239.041515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.041515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.041515 (E_RNA) where: Base-Base interactions energy: -112.034 where: short stacking energy: -71.579 Base-Backbone interact. energy: -1.084 local terms energy: -125.922931 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -267.890054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.890054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.890054 (E_RNA) where: Base-Base interactions energy: -150.761 where: short stacking energy: -78.852 Base-Backbone interact. energy: -0.535 local terms energy: -116.593307 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -167.921674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.921674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.921674 (E_RNA) where: Base-Base interactions energy: -51.548 where: short stacking energy: -45.903 Base-Backbone interact. energy: 1.641 local terms energy: -118.014966 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -705.343708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.343708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.343708 (E_RNA) where: Base-Base interactions energy: -477.483 where: short stacking energy: -196.752 Base-Backbone interact. energy: -0.624 local terms energy: -227.237223 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -67.279 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -707.116974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.116974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.116974 (E_RNA) where: Base-Base interactions energy: -492.432 where: short stacking energy: -208.387 Base-Backbone interact. energy: -0.008 local terms energy: -214.677262 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -68.088 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -699.420517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.420517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.420517 (E_RNA) where: Base-Base interactions energy: -486.323 where: short stacking energy: -209.573 Base-Backbone interact. energy: -0.094 local terms energy: -213.004079 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -664.362544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.362544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.362544 (E_RNA) where: Base-Base interactions energy: -460.947 where: short stacking energy: -190.949 Base-Backbone interact. energy: -0.505 local terms energy: -202.910195 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -57.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -583.140619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140619 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.243 local terms energy: -181.158165 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -42.179 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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -562.741799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.741799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.741799 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.280 local terms energy: -173.317002 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.490 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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -535.192934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.192934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.192934 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -160.910 Base-Backbone interact. energy: 0.091 local terms energy: -167.338663 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -283.441832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.441832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.441832 (E_RNA) where: Base-Base interactions energy: -154.640 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.586 local terms energy: -128.215586 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -274.775853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.775853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.775853 (E_RNA) where: Base-Base interactions energy: -155.307 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.505 local terms energy: -118.964424 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -164.606307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.606307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.606307 (E_RNA) where: Base-Base interactions energy: -70.479 where: short stacking energy: -63.347 Base-Backbone interact. energy: -0.947 local terms energy: -93.180739 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -710.455612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.455612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.455612 (E_RNA) where: Base-Base interactions energy: -487.839 where: short stacking energy: -203.967 Base-Backbone interact. energy: -0.100 local terms energy: -222.516817 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -63.446 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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -687.955994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.955994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.955994 (E_RNA) where: Base-Base interactions energy: -483.721 where: short stacking energy: -215.078 Base-Backbone interact. energy: -0.064 local terms energy: -204.171003 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -690.580837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.580837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.580837 (E_RNA) where: Base-Base interactions energy: -479.355 where: short stacking energy: -204.449 Base-Backbone interact. energy: -0.231 local terms energy: -210.994231 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -672.369938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.369938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.369938 (E_RNA) where: Base-Base interactions energy: -468.406 where: short stacking energy: -194.950 Base-Backbone interact. energy: -0.133 local terms energy: -203.830915 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -63.261 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: 262 Temperature: 1.100000 Total energy: -590.335304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.335304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335304 (E_RNA) where: Base-Base interactions energy: -409.400 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.916 local terms energy: -180.019104 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -52.111 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -563.344135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.344135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344135 (E_RNA) where: Base-Base interactions energy: -390.655 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.728 local terms energy: -171.961102 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -45.330 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -506.760257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.760257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.760257 (E_RNA) where: Base-Base interactions energy: -344.007 where: short stacking energy: -147.268 Base-Backbone interact. energy: -1.137 local terms energy: -161.615704 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -43.975 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -310.896640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.896640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.896640 (E_RNA) where: Base-Base interactions energy: -192.169 where: short stacking energy: -97.681 Base-Backbone interact. energy: -0.907 local terms energy: -117.819911 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -261.690036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.690036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.690036 (E_RNA) where: Base-Base interactions energy: -158.374 where: short stacking energy: -59.600 Base-Backbone interact. energy: -1.315 local terms energy: -102.000815 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -153.734198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.734198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.734198 (E_RNA) where: Base-Base interactions energy: -65.714 where: short stacking energy: -54.204 Base-Backbone interact. energy: -0.497 local terms energy: -87.523175 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: 7.390 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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -700.416555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.416555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.416555 (E_RNA) where: Base-Base interactions energy: -491.103 where: short stacking energy: -207.570 Base-Backbone interact. energy: -0.022 local terms energy: -209.291183 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -696.647853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.647853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.647853 (E_RNA) where: Base-Base interactions energy: -489.821 where: short stacking energy: -198.769 Base-Backbone interact. energy: -0.871 local terms energy: -205.955741 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -690.082928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.082928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.082928 (E_RNA) where: Base-Base interactions energy: -488.375 where: short stacking energy: -197.351 Base-Backbone interact. energy: -0.004 local terms energy: -201.703718 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -60.678 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -692.429259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.429259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.429259 (E_RNA) where: Base-Base interactions energy: -487.556 where: short stacking energy: -200.684 Base-Backbone interact. energy: -0.009 local terms energy: -204.863763 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -569.000793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.000793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.000793 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.197 local terms energy: -172.950566 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -43.326 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: 263 Temperature: 1.150000 Total energy: -560.375381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.375381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.375381 (E_RNA) where: Base-Base interactions energy: -373.132 where: short stacking energy: -156.812 Base-Backbone interact. energy: 1.668 local terms energy: -188.911500 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -528.698229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.698229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.698229 (E_RNA) where: Base-Base interactions energy: -348.545 where: short stacking energy: -154.895 Base-Backbone interact. energy: 0.848 local terms energy: -181.001905 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -253.107587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.107587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.107587 (E_RNA) where: Base-Base interactions energy: -137.457 where: short stacking energy: -74.845 Base-Backbone interact. energy: -0.550 local terms energy: -115.100095 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -260.276675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.276675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.276675 (E_RNA) where: Base-Base interactions energy: -145.294 where: short stacking energy: -78.966 Base-Backbone interact. energy: 0.549 local terms energy: -115.531535 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -173.340611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.340611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.340611 (E_RNA) where: Base-Base interactions energy: -74.156 where: short stacking energy: -69.759 Base-Backbone interact. energy: -0.081 local terms energy: -99.103972 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -695.213199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.213199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.213199 (E_RNA) where: Base-Base interactions energy: -489.990 where: short stacking energy: -206.581 Base-Backbone interact. energy: -0.152 local terms energy: -205.070966 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -691.461656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.461656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.461656 (E_RNA) where: Base-Base interactions energy: -476.464 where: short stacking energy: -201.424 Base-Backbone interact. energy: 0.110 local terms energy: -215.107812 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -64.300 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -694.404872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.404872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.404872 (E_RNA) where: Base-Base interactions energy: -479.233 where: short stacking energy: -205.330 Base-Backbone interact. energy: -0.950 local terms energy: -214.221443 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -67.140 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: 264 Temperature: 1.050000 Total energy: -673.505819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.505819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.505819 (E_RNA) where: Base-Base interactions energy: -479.012 where: short stacking energy: -203.581 Base-Backbone interact. energy: -0.022 local terms energy: -194.472388 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -569.204776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204776 (E_RNA) where: Base-Base interactions energy: -393.680 where: short stacking energy: -168.007 Base-Backbone interact. energy: 0.600 local terms energy: -176.124763 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -46.863 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: 264 Temperature: 1.150000 Total energy: -566.841662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841662 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.190 local terms energy: -172.397170 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -43.657 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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -515.520595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.520595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.520595 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -141.592 Base-Backbone interact. energy: -2.650 local terms energy: -169.355545 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -41.659 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -271.084880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.084880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.084880 (E_RNA) where: Base-Base interactions energy: -145.736 where: short stacking energy: -70.525 Base-Backbone interact. energy: 0.184 local terms energy: -125.532608 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -8.544 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: 264 Temperature: 1.300000 Total energy: -264.188836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.188836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.188836 (E_RNA) where: Base-Base interactions energy: -135.253 where: short stacking energy: -78.909 Base-Backbone interact. energy: -0.992 local terms energy: -127.943548 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -205.284069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.284069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.284069 (E_RNA) where: Base-Base interactions energy: -92.921 where: short stacking energy: -57.404 Base-Backbone interact. energy: -0.733 local terms energy: -111.630294 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -704.942115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.942115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.942115 (E_RNA) where: Base-Base interactions energy: -507.674 where: short stacking energy: -200.397 Base-Backbone interact. energy: -0.104 local terms energy: -197.164905 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -60.917 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: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -702.480830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.480830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.480830 (E_RNA) where: Base-Base interactions energy: -485.128 where: short stacking energy: -208.467 Base-Backbone interact. energy: -0.157 local terms energy: -217.195755 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -65.203 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -677.997219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.997219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.997219 (E_RNA) where: Base-Base interactions energy: -483.675 where: short stacking energy: -196.305 Base-Backbone interact. energy: -1.157 local terms energy: -193.165112 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -56.451 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -677.865472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.865472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.865472 (E_RNA) where: Base-Base interactions energy: -485.577 where: short stacking energy: -203.823 Base-Backbone interact. energy: -0.047 local terms energy: -192.240938 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -592.444342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444342 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -188.955 Base-Backbone interact. energy: -0.090 local terms energy: -184.100692 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.760 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -571.598335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598335 (E_RNA) where: Base-Base interactions energy: -405.860 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.787 local terms energy: -164.950522 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -515.373281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.373281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.373281 (E_RNA) where: Base-Base interactions energy: -340.516 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.401 local terms energy: -174.455648 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -281.045325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.045325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.045325 (E_RNA) where: Base-Base interactions energy: -151.440 where: short stacking energy: -83.720 Base-Backbone interact. energy: -1.093 local terms energy: -128.511941 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -233.547976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.547976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.547976 (E_RNA) where: Base-Base interactions energy: -99.757 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.450 local terms energy: -133.341304 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: 1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -166.794324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.794324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.794324 (E_RNA) where: Base-Base interactions energy: -56.134 where: short stacking energy: -35.600 Base-Backbone interact. energy: 0.563 local terms energy: -111.223756 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: 6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -708.712477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.712477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.712477 (E_RNA) where: Base-Base interactions energy: -496.052 where: short stacking energy: -212.056 Base-Backbone interact. energy: 0.222 local terms energy: -212.882924 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -68.128 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -700.906894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.906894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.906894 (E_RNA) where: Base-Base interactions energy: -498.309 where: short stacking energy: -197.954 Base-Backbone interact. energy: -0.048 local terms energy: -202.550397 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -681.551799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.551799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.551799 (E_RNA) where: Base-Base interactions energy: -479.381 where: short stacking energy: -208.337 Base-Backbone interact. energy: 2.593 local terms energy: -204.763745 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -654.341614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.341614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.341614 (E_RNA) where: Base-Base interactions energy: -459.809 where: short stacking energy: -189.573 Base-Backbone interact. energy: 0.468 local terms energy: -195.000402 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -54.150 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -579.348697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.348697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348697 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.204 local terms energy: -162.212302 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -577.976905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.976905 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -156.497 Base-Backbone interact. energy: 0.754 local terms energy: -181.914337 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -535.195546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.195546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.195546 (E_RNA) where: Base-Base interactions energy: -355.375 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.332 local terms energy: -179.488658 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -57.076 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -321.826385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.826385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.826385 (E_RNA) where: Base-Base interactions energy: -186.244 where: short stacking energy: -97.489 Base-Backbone interact. energy: -0.324 local terms energy: -135.258546 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -14.271 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -256.564634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.564634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.564634 (E_RNA) where: Base-Base interactions energy: -124.568 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.944 local terms energy: -131.052383 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -157.884171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.884171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.884171 (E_RNA) where: Base-Base interactions energy: -73.341 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.578 local terms energy: -83.964873 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: 15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -699.164282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.164282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.164282 (E_RNA) where: Base-Base interactions energy: -472.655 where: short stacking energy: -200.094 Base-Backbone interact. energy: 0.229 local terms energy: -226.738244 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -696.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.843287 (E_RNA) where: Base-Base interactions energy: -478.532 where: short stacking energy: -207.380 Base-Backbone interact. energy: -0.849 local terms energy: -217.462031 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -684.033434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.033434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.033434 (E_RNA) where: Base-Base interactions energy: -475.171 where: short stacking energy: -201.407 Base-Backbone interact. energy: -0.259 local terms energy: -208.602610 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -663.996017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.996017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.996017 (E_RNA) where: Base-Base interactions energy: -458.222 where: short stacking energy: -200.085 Base-Backbone interact. energy: -0.540 local terms energy: -205.233888 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -61.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -593.978613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978613 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.271 local terms energy: -186.085364 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -568.495304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.495304 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -171.962 Base-Backbone interact. energy: -0.981 local terms energy: -169.654098 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -477.095200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.095200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.095200 (E_RNA) where: Base-Base interactions energy: -314.928 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.523 local terms energy: -161.644462 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -39.788 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: 267 Temperature: 1.250000 Total energy: -281.269690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.269690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.269690 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -86.792 Base-Backbone interact. energy: -1.155 local terms energy: -125.898756 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -267.250934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.250934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.250934 (E_RNA) where: Base-Base interactions energy: -135.483 where: short stacking energy: -73.568 Base-Backbone interact. energy: 0.232 local terms energy: -131.999651 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -8.014 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -208.844937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.844937 (E_RNA) where: Base-Base interactions energy: -94.730 where: short stacking energy: -63.394 Base-Backbone interact. energy: 0.851 local terms energy: -114.966228 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -17.110 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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -704.141888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.141888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.141888 (E_RNA) where: Base-Base interactions energy: -495.113 where: short stacking energy: -192.328 Base-Backbone interact. energy: -1.070 local terms energy: -207.958711 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -690.995779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.995779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.995779 (E_RNA) where: Base-Base interactions energy: -495.093 where: short stacking energy: -198.684 Base-Backbone interact. energy: -0.041 local terms energy: -195.861533 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -60.198 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: 268 Temperature: 1.000000 Total energy: -676.077383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.077383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.077383 (E_RNA) where: Base-Base interactions energy: -462.844 where: short stacking energy: -199.717 Base-Backbone interact. energy: 0.200 local terms energy: -213.434301 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -667.930579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.930579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.930579 (E_RNA) where: Base-Base interactions energy: -459.556 where: short stacking energy: -198.903 Base-Backbone interact. energy: -0.910 local terms energy: -207.464824 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -586.882001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882001 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -164.141 Base-Backbone interact. energy: -2.121 local terms energy: -177.036765 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -42.959 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -568.535354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.535354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.535354 (E_RNA) where: Base-Base interactions energy: -383.235 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.953 local terms energy: -184.347208 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -500.749219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.749219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.749219 (E_RNA) where: Base-Base interactions energy: -328.368 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.313 local terms energy: -172.068718 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -46.666 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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -259.358125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.358125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.358125 (E_RNA) where: Base-Base interactions energy: -145.378 where: short stacking energy: -74.428 Base-Backbone interact. energy: -1.247 local terms energy: -112.733028 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -264.988827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.988827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.988827 (E_RNA) where: Base-Base interactions energy: -134.211 where: short stacking energy: -80.071 Base-Backbone interact. energy: -0.841 local terms energy: -129.937468 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -159.226365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.226365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.226365 (E_RNA) where: Base-Base interactions energy: -50.124 where: short stacking energy: -48.395 Base-Backbone interact. energy: -1.245 local terms energy: -107.857131 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: 5.085 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -705.326554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.326554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.326554 (E_RNA) where: Base-Base interactions energy: -510.909 where: short stacking energy: -193.203 Base-Backbone interact. energy: 1.217 local terms energy: -195.633842 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -60.010 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -681.366187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.366187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.366187 (E_RNA) where: Base-Base interactions energy: -477.170 where: short stacking energy: -187.044 Base-Backbone interact. energy: -0.954 local terms energy: -203.242736 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -675.768503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.768503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.768503 (E_RNA) where: Base-Base interactions energy: -479.853 where: short stacking energy: -192.998 Base-Backbone interact. energy: -0.255 local terms energy: -195.660478 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -675.839019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.839019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.839019 (E_RNA) where: Base-Base interactions energy: -474.314 where: short stacking energy: -191.882 Base-Backbone interact. energy: -0.117 local terms energy: -201.407749 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -55.160 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -598.461205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.461205 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -165.130 Base-Backbone interact. energy: 0.378 local terms energy: -181.068898 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -548.097365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.097365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097365 (E_RNA) where: Base-Base interactions energy: -387.820 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.058 local terms energy: -160.218872 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -496.323298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.323298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.323298 (E_RNA) where: Base-Base interactions energy: -334.733 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.088 local terms energy: -161.502019 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -44.095 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -298.016521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.016521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.016521 (E_RNA) where: Base-Base interactions energy: -170.610 where: short stacking energy: -100.856 Base-Backbone interact. energy: -0.763 local terms energy: -126.643696 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -264.899015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.899015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.899015 (E_RNA) where: Base-Base interactions energy: -141.671 where: short stacking energy: -81.326 Base-Backbone interact. energy: -0.486 local terms energy: -122.742724 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -179.106446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.106446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.106446 (E_RNA) where: Base-Base interactions energy: -51.327 where: short stacking energy: -48.412 Base-Backbone interact. energy: -0.629 local terms energy: -127.150205 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -708.876347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.876347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.876347 (E_RNA) where: Base-Base interactions energy: -482.282 where: short stacking energy: -196.424 Base-Backbone interact. energy: -0.149 local terms energy: -226.445473 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -60.707 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -692.754968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.754968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.754968 (E_RNA) where: Base-Base interactions energy: -491.028 where: short stacking energy: -210.602 Base-Backbone interact. energy: -0.831 local terms energy: -200.895311 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -63.050 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -687.047361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.047361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.047361 (E_RNA) where: Base-Base interactions energy: -473.941 where: short stacking energy: -184.805 Base-Backbone interact. energy: -0.010 local terms energy: -213.096773 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -63.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -662.360106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.360106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.360106 (E_RNA) where: Base-Base interactions energy: -473.422 where: short stacking energy: -195.867 Base-Backbone interact. energy: -0.301 local terms energy: -188.637383 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -62.727 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: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -605.071719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.071719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.071719 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -186.837 Base-Backbone interact. energy: -0.057 local terms energy: -190.997637 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -578.062100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.062100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.062100 (E_RNA) where: Base-Base interactions energy: -402.701 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.284 local terms energy: -175.076551 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -48.661 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: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -470.589866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.589866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.589866 (E_RNA) where: Base-Base interactions energy: -319.374 where: short stacking energy: -133.845 Base-Backbone interact. energy: 0.763 local terms energy: -151.978530 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -284.673650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.673650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.673650 (E_RNA) where: Base-Base interactions energy: -145.763 where: short stacking energy: -84.809 Base-Backbone interact. energy: -0.971 local terms energy: -137.940186 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -14.999 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -312.245404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.245404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.245404 (E_RNA) where: Base-Base interactions energy: -173.440 where: short stacking energy: -81.444 Base-Backbone interact. energy: -1.797 local terms energy: -137.009026 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -170.431636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.431636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.431636 (E_RNA) where: Base-Base interactions energy: -58.063 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.397 local terms energy: -111.971020 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -716.985527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.985527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.985527 (E_RNA) where: Base-Base interactions energy: -496.192 where: short stacking energy: -207.727 Base-Backbone interact. energy: -0.011 local terms energy: -220.782411 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -695.880432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.880432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.880432 (E_RNA) where: Base-Base interactions energy: -490.161 where: short stacking energy: -201.737 Base-Backbone interact. energy: -3.481 local terms energy: -202.238407 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -67.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -677.407183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.407183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.407183 (E_RNA) where: Base-Base interactions energy: -474.623 where: short stacking energy: -196.512 Base-Backbone interact. energy: -0.023 local terms energy: -202.761227 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -61.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -679.700710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.700710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.700710 (E_RNA) where: Base-Base interactions energy: -475.500 where: short stacking energy: -198.027 Base-Backbone interact. energy: -0.177 local terms energy: -204.023854 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -578.763585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.763585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.763585 (E_RNA) where: Base-Base interactions energy: -391.190 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.380 local terms energy: -187.194096 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -488.185301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.185301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.185301 (E_RNA) where: Base-Base interactions energy: -329.684 where: short stacking energy: -160.004 Base-Backbone interact. energy: 0.987 local terms energy: -159.488098 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -42.113 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -531.695015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695015 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.559 local terms energy: -164.276306 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -326.281676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.281676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.281676 (E_RNA) where: Base-Base interactions energy: -189.167 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.493 local terms energy: -136.622529 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -286.177712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.177712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.177712 (E_RNA) where: Base-Base interactions energy: -153.677 where: short stacking energy: -87.932 Base-Backbone interact. energy: -0.558 local terms energy: -131.942950 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -168.607893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.607893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.607893 (E_RNA) where: Base-Base interactions energy: -47.471 where: short stacking energy: -47.471 Base-Backbone interact. energy: -0.238 local terms energy: -120.898797 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -707.447284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.447284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.447284 (E_RNA) where: Base-Base interactions energy: -486.174 where: short stacking energy: -196.339 Base-Backbone interact. energy: 0.641 local terms energy: -221.915001 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -692.320643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.320643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.320643 (E_RNA) where: Base-Base interactions energy: -486.973 where: short stacking energy: -201.347 Base-Backbone interact. energy: -0.143 local terms energy: -205.204674 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -688.115923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.115923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.115923 (E_RNA) where: Base-Base interactions energy: -478.671 where: short stacking energy: -201.391 Base-Backbone interact. energy: -0.094 local terms energy: -209.350813 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -65.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -662.254043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.254043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.254043 (E_RNA) where: Base-Base interactions energy: -458.118 where: short stacking energy: -177.911 Base-Backbone interact. energy: -0.100 local terms energy: -204.036651 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -62.186 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: 272 Temperature: 1.100000 Total energy: -584.832153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832153 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.793 local terms energy: -189.204642 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -49.723 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: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -482.946993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.946993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.946993 (E_RNA) where: Base-Base interactions energy: -315.432 where: short stacking energy: -151.494 Base-Backbone interact. energy: 0.388 local terms energy: -167.902990 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -41.041 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -546.811602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.811602 (E_RNA) where: Base-Base interactions energy: -383.089 where: short stacking energy: -152.663 Base-Backbone interact. energy: 0.269 local terms energy: -163.991292 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -385.664181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.664181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.664181 (E_RNA) where: Base-Base interactions energy: -248.291 where: short stacking energy: -100.468 Base-Backbone interact. energy: -0.507 local terms energy: -136.865705 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -244.801887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.801887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.801887 (E_RNA) where: Base-Base interactions energy: -137.679 where: short stacking energy: -80.638 Base-Backbone interact. energy: -0.448 local terms energy: -106.674737 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: 2.308 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -164.772373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.772373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.772373 (E_RNA) where: Base-Base interactions energy: -51.496 where: short stacking energy: -46.342 Base-Backbone interact. energy: -0.981 local terms energy: -112.295287 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -697.883928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.883928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.883928 (E_RNA) where: Base-Base interactions energy: -485.269 where: short stacking energy: -211.271 Base-Backbone interact. energy: -0.389 local terms energy: -212.225776 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -684.914525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.914525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.914525 (E_RNA) where: Base-Base interactions energy: -479.404 where: short stacking energy: -203.671 Base-Backbone interact. energy: -0.005 local terms energy: -205.505443 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -685.203817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.203817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.203817 (E_RNA) where: Base-Base interactions energy: -478.763 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.052 local terms energy: -206.389166 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -595.166475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.166475 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.615 local terms energy: -185.381612 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -652.561350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.561350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.561350 (E_RNA) where: Base-Base interactions energy: -452.285 where: short stacking energy: -188.460 Base-Backbone interact. energy: 1.682 local terms energy: -201.958094 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -58.490 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -572.780116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780116 (E_RNA) where: Base-Base interactions energy: -386.358 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.232 local terms energy: -186.190148 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -456.284816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.284816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.284816 (E_RNA) where: Base-Base interactions energy: -302.831 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.832 local terms energy: -152.621936 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -46.515 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -359.047591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.047591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.047591 (E_RNA) where: Base-Base interactions energy: -218.446 where: short stacking energy: -102.766 Base-Backbone interact. energy: 0.554 local terms energy: -141.155590 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -20.753 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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -255.555205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.555205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.555205 (E_RNA) where: Base-Base interactions energy: -125.507 where: short stacking energy: -72.491 Base-Backbone interact. energy: -1.947 local terms energy: -128.101796 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -196.786421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.786421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.786421 (E_RNA) where: Base-Base interactions energy: -88.389 where: short stacking energy: -49.302 Base-Backbone interact. energy: 1.182 local terms energy: -109.578748 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: 5.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -699.324652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.324652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.324652 (E_RNA) where: Base-Base interactions energy: -489.392 where: short stacking energy: -210.418 Base-Backbone interact. energy: -0.290 local terms energy: -209.642415 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -695.396550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.396550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.396550 (E_RNA) where: Base-Base interactions energy: -491.469 where: short stacking energy: -203.015 Base-Backbone interact. energy: -0.043 local terms energy: -203.884854 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -674.572219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.572219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.572219 (E_RNA) where: Base-Base interactions energy: -474.007 where: short stacking energy: -199.440 Base-Backbone interact. energy: -2.349 local terms energy: -198.215621 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -61.180 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -607.808180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.808180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.808180 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -188.014 Base-Backbone interact. energy: -0.702 local terms energy: -176.562207 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -51.807 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -655.253627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.253627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.253627 (E_RNA) where: Base-Base interactions energy: -459.343 where: short stacking energy: -190.172 Base-Backbone interact. energy: -0.018 local terms energy: -195.892697 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -57.642 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: 274 Temperature: 1.150000 Total energy: -584.067466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.067466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067466 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -158.114 Base-Backbone interact. energy: -1.160 local terms energy: -179.673521 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -471.527345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.527345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.527345 (E_RNA) where: Base-Base interactions energy: -318.482 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.040 local terms energy: -153.005383 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -362.819945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.819945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.819945 (E_RNA) where: Base-Base interactions energy: -235.647 where: short stacking energy: -106.168 Base-Backbone interact. energy: 1.163 local terms energy: -128.335254 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -266.514206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.514206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.514206 (E_RNA) where: Base-Base interactions energy: -148.585 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.733 local terms energy: -117.196608 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -212.235156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.235156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.235156 (E_RNA) where: Base-Base interactions energy: -105.689 where: short stacking energy: -71.137 Base-Backbone interact. energy: -0.943 local terms energy: -105.603359 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -708.581083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.581083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.581083 (E_RNA) where: Base-Base interactions energy: -505.383 where: short stacking energy: -218.390 Base-Backbone interact. energy: 0.116 local terms energy: -203.313782 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -61.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -688.073834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.073834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.073834 (E_RNA) where: Base-Base interactions energy: -481.419 where: short stacking energy: -199.200 Base-Backbone interact. energy: -0.104 local terms energy: -206.550243 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -675.414587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.414587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.414587 (E_RNA) where: Base-Base interactions energy: -471.749 where: short stacking energy: -189.564 Base-Backbone interact. energy: -0.104 local terms energy: -203.561678 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -59.898 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -666.354223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.354223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.354223 (E_RNA) where: Base-Base interactions energy: -470.397 where: short stacking energy: -200.785 Base-Backbone interact. energy: -0.008 local terms energy: -195.949324 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -60.624 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -603.525633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525633 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -180.130 Base-Backbone interact. energy: 0.451 local terms energy: -183.445114 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -619.166390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.166390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.166390 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.928 local terms energy: -181.829061 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -482.147120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.147120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.147120 (E_RNA) where: Base-Base interactions energy: -326.386 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.341 local terms energy: -155.420872 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -308.908971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.908971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.908971 (E_RNA) where: Base-Base interactions energy: -176.545 where: short stacking energy: -77.625 Base-Backbone interact. energy: 1.218 local terms energy: -133.581949 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -263.815181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.815181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.815181 (E_RNA) where: Base-Base interactions energy: -130.429 where: short stacking energy: -64.962 Base-Backbone interact. energy: -1.860 local terms energy: -131.526835 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -4.116 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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -216.750105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.750105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.750105 (E_RNA) where: Base-Base interactions energy: -108.234 where: short stacking energy: -65.922 Base-Backbone interact. energy: 0.381 local terms energy: -108.897299 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -11.371 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -718.300625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.300625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.300625 (E_RNA) where: Base-Base interactions energy: -490.991 where: short stacking energy: -210.740 Base-Backbone interact. energy: -0.773 local terms energy: -226.536604 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -69.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -687.414615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.414615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.414615 (E_RNA) where: Base-Base interactions energy: -480.925 where: short stacking energy: -203.441 Base-Backbone interact. energy: -0.099 local terms energy: -206.390669 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -685.739724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.739724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.739724 (E_RNA) where: Base-Base interactions energy: -480.224 where: short stacking energy: -214.342 Base-Backbone interact. energy: -0.011 local terms energy: -205.505033 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -61.228 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -664.421881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.421881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.421881 (E_RNA) where: Base-Base interactions energy: -459.088 where: short stacking energy: -190.210 Base-Backbone interact. energy: -0.273 local terms energy: -205.061156 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -629.855561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.855561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.855561 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -174.297 Base-Backbone interact. energy: -1.086 local terms energy: -184.415771 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -589.344299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344299 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -162.616 Base-Backbone interact. energy: -2.136 local terms energy: -178.757224 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -42.860 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -476.668260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.668260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.668260 (E_RNA) where: Base-Base interactions energy: -313.431 where: short stacking energy: -164.805 Base-Backbone interact. energy: 2.179 local terms energy: -165.416091 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -344.132310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.132310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.132310 (E_RNA) where: Base-Base interactions energy: -209.588 where: short stacking energy: -87.280 Base-Backbone interact. energy: 1.242 local terms energy: -135.786303 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -248.681940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.681940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.681940 (E_RNA) where: Base-Base interactions energy: -116.917 where: short stacking energy: -64.667 Base-Backbone interact. energy: -0.494 local terms energy: -131.270882 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -225.824382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.824382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.824382 (E_RNA) where: Base-Base interactions energy: -102.327 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.263 local terms energy: -123.234620 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -714.492543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.492543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.492543 (E_RNA) where: Base-Base interactions energy: -498.419 where: short stacking energy: -209.959 Base-Backbone interact. energy: -0.241 local terms energy: -215.833040 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -67.643 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: 277 Temperature: 0.950000 Total energy: -699.713702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.713702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.713702 (E_RNA) where: Base-Base interactions energy: -489.292 where: short stacking energy: -205.844 Base-Backbone interact. energy: -0.098 local terms energy: -210.323290 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -68.855 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -695.562148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.562148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.562148 (E_RNA) where: Base-Base interactions energy: -482.586 where: short stacking energy: -205.907 Base-Backbone interact. energy: -0.012 local terms energy: -212.963762 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -677.385527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.385527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.385527 (E_RNA) where: Base-Base interactions energy: -468.680 where: short stacking energy: -193.662 Base-Backbone interact. energy: -0.329 local terms energy: -208.376866 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -67.333 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -637.763256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.763256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.763256 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -189.913 Base-Backbone interact. energy: -0.108 local terms energy: -193.784190 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -54.547 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: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -561.864884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.864884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.864884 (E_RNA) where: Base-Base interactions energy: -385.285 where: short stacking energy: -161.122 Base-Backbone interact. energy: -1.198 local terms energy: -175.381812 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -470.440582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.440582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.440582 (E_RNA) where: Base-Base interactions energy: -307.787 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.218 local terms energy: -162.434691 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -36.189 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -380.248342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.248342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.248342 (E_RNA) where: Base-Base interactions energy: -245.432 where: short stacking energy: -113.144 Base-Backbone interact. energy: -0.918 local terms energy: -133.898682 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -244.069480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.069480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.069480 (E_RNA) where: Base-Base interactions energy: -123.137 where: short stacking energy: -70.646 Base-Backbone interact. energy: -0.528 local terms energy: -120.404860 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -166.912224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.912224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.912224 (E_RNA) where: Base-Base interactions energy: -53.305 where: short stacking energy: -53.305 Base-Backbone interact. energy: -0.283 local terms energy: -113.323763 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: 2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -705.481247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.481247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.481247 (E_RNA) where: Base-Base interactions energy: -489.974 where: short stacking energy: -205.413 Base-Backbone interact. energy: -0.038 local terms energy: -215.469631 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -66.926 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: 278 Temperature: 0.950000 Total energy: -689.368981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.368981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.368981 (E_RNA) where: Base-Base interactions energy: -480.881 where: short stacking energy: -193.289 Base-Backbone interact. energy: -0.129 local terms energy: -208.358873 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -680.270181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.270181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.270181 (E_RNA) where: Base-Base interactions energy: -472.547 where: short stacking energy: -190.979 Base-Backbone interact. energy: -0.022 local terms energy: -207.701829 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -62.445 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: 278 Temperature: 1.050000 Total energy: -686.583502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.583502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.583502 (E_RNA) where: Base-Base interactions energy: -481.154 where: short stacking energy: -198.840 Base-Backbone interact. energy: -0.107 local terms energy: -205.322575 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -67.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -619.299942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.299942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.299942 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -185.464 Base-Backbone interact. energy: -0.454 local terms energy: -190.155845 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -573.752719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.752719 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.569 local terms energy: -182.835013 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -448.604387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.604387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.604387 (E_RNA) where: Base-Base interactions energy: -285.594 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.600 local terms energy: -162.410637 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -390.107490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.107490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.107490 (E_RNA) where: Base-Base interactions energy: -249.170 where: short stacking energy: -103.967 Base-Backbone interact. energy: -1.248 local terms energy: -139.689234 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.921 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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -261.502067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.502067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.502067 (E_RNA) where: Base-Base interactions energy: -135.478 where: short stacking energy: -86.061 Base-Backbone interact. energy: -0.111 local terms energy: -125.913575 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -160.671673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.671673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.671673 (E_RNA) where: Base-Base interactions energy: -51.150 where: short stacking energy: -45.543 Base-Backbone interact. energy: 0.833 local terms energy: -110.355430 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: 4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -706.457575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.457575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.457575 (E_RNA) where: Base-Base interactions energy: -489.152 where: short stacking energy: -202.256 Base-Backbone interact. energy: -0.013 local terms energy: -217.292977 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -63.653 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -696.329187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.329187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.329187 (E_RNA) where: Base-Base interactions energy: -493.235 where: short stacking energy: -209.466 Base-Backbone interact. energy: -0.008 local terms energy: -203.086275 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -67.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -698.578674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.578674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.578674 (E_RNA) where: Base-Base interactions energy: -480.781 where: short stacking energy: -209.606 Base-Backbone interact. energy: -0.008 local terms energy: -217.789146 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -681.688979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.688979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.688979 (E_RNA) where: Base-Base interactions energy: -483.171 where: short stacking energy: -202.477 Base-Backbone interact. energy: -0.101 local terms energy: -198.416695 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -61.441 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -631.386283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.386283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.386283 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -179.702 Base-Backbone interact. energy: -0.234 local terms energy: -190.030011 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -59.616 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -566.820636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.820636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820636 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -162.105 Base-Backbone interact. energy: 0.351 local terms energy: -159.913284 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -45.642 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -462.530724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.530724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.530724 (E_RNA) where: Base-Base interactions energy: -302.024 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.261 local terms energy: -160.245719 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -419.280270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.280270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.280270 (E_RNA) where: Base-Base interactions energy: -276.718 where: short stacking energy: -120.082 Base-Backbone interact. energy: -1.981 local terms energy: -140.580933 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -250.913358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.913358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.913358 (E_RNA) where: Base-Base interactions energy: -134.811 where: short stacking energy: -62.141 Base-Backbone interact. energy: 0.146 local terms energy: -116.248874 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -10.843 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -160.517904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.517904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.517904 (E_RNA) where: Base-Base interactions energy: -60.820 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.362 local terms energy: -99.336877 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: 8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -720.068420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.068420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.068420 (E_RNA) where: Base-Base interactions energy: -488.412 where: short stacking energy: -207.483 Base-Backbone interact. energy: 0.003 local terms energy: -231.658916 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -66.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -684.027391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.027391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.027391 (E_RNA) where: Base-Base interactions energy: -481.050 where: short stacking energy: -209.649 Base-Backbone interact. energy: -1.252 local terms energy: -201.725476 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -63.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -692.751100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.751100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.751100 (E_RNA) where: Base-Base interactions energy: -481.655 where: short stacking energy: -209.059 Base-Backbone interact. energy: -0.033 local terms energy: -211.063415 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -62.716 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -674.712462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.712462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.712462 (E_RNA) where: Base-Base interactions energy: -477.487 where: short stacking energy: -196.878 Base-Backbone interact. energy: -0.118 local terms energy: -197.107597 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -58.428 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: 280 Temperature: 1.100000 Total energy: -643.338798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.338798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.338798 (E_RNA) where: Base-Base interactions energy: -470.514 where: short stacking energy: -206.911 Base-Backbone interact. energy: -0.008 local terms energy: -172.816756 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -59.913 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -559.783139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.783139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783139 (E_RNA) where: Base-Base interactions energy: -390.041 where: short stacking energy: -159.552 Base-Backbone interact. energy: 0.021 local terms energy: -169.763536 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -48.490 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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -463.910330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.910330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.910330 (E_RNA) where: Base-Base interactions energy: -300.099 where: short stacking energy: -145.790 Base-Backbone interact. energy: 0.096 local terms energy: -163.907664 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -396.294879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.294879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.294879 (E_RNA) where: Base-Base interactions energy: -248.452 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.605 local terms energy: -147.238006 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -264.754217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.754217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.754217 (E_RNA) where: Base-Base interactions energy: -144.387 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.357 local terms energy: -120.010066 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -160.418669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.418669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.418669 (E_RNA) where: Base-Base interactions energy: -30.428 where: short stacking energy: -24.136 Base-Backbone interact. energy: 0.843 local terms energy: -130.833870 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -713.536294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.536294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.536294 (E_RNA) where: Base-Base interactions energy: -501.154 where: short stacking energy: -214.595 Base-Backbone interact. energy: -0.176 local terms energy: -212.206328 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -64.887 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: 281 Temperature: 0.950000 Total energy: -705.680283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.680283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.680283 (E_RNA) where: Base-Base interactions energy: -499.390 where: short stacking energy: -195.881 Base-Backbone interact. energy: -0.155 local terms energy: -206.135854 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -684.907449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.907449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.907449 (E_RNA) where: Base-Base interactions energy: -466.617 where: short stacking energy: -198.276 Base-Backbone interact. energy: -2.121 local terms energy: -216.169122 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -61.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -661.927374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.927374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.927374 (E_RNA) where: Base-Base interactions energy: -463.986 where: short stacking energy: -186.654 Base-Backbone interact. energy: -0.065 local terms energy: -197.876438 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -53.036 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -664.322485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.322485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.322485 (E_RNA) where: Base-Base interactions energy: -459.406 where: short stacking energy: -206.269 Base-Backbone interact. energy: -0.024 local terms energy: -204.892113 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -572.870642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870642 (E_RNA) where: Base-Base interactions energy: -393.243 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.523 local terms energy: -179.104175 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -468.209326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.209326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.209326 (E_RNA) where: Base-Base interactions energy: -303.960 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.582 local terms energy: -163.667030 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -403.581122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.581122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.581122 (E_RNA) where: Base-Base interactions energy: -255.301 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.620 local terms energy: -147.660364 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -276.769594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.769594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.769594 (E_RNA) where: Base-Base interactions energy: -156.636 where: short stacking energy: -83.286 Base-Backbone interact. energy: -0.125 local terms energy: -120.007902 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -181.533830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.533830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.533830 (E_RNA) where: Base-Base interactions energy: -70.313 where: short stacking energy: -43.344 Base-Backbone interact. energy: 3.321 local terms energy: -114.542128 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -23.193 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: 282 Temperature: 0.900000 Total energy: -714.777060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.777060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.777060 (E_RNA) where: Base-Base interactions energy: -499.959 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.779 local terms energy: -214.038791 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -697.591069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.591069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.591069 (E_RNA) where: Base-Base interactions energy: -483.419 where: short stacking energy: -206.265 Base-Backbone interact. energy: -3.183 local terms energy: -210.988483 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -66.374 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -681.967277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.967277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.967277 (E_RNA) where: Base-Base interactions energy: -485.315 where: short stacking energy: -194.796 Base-Backbone interact. energy: -0.006 local terms energy: -196.645423 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -660.491637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.491637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.491637 (E_RNA) where: Base-Base interactions energy: -477.182 where: short stacking energy: -189.123 Base-Backbone interact. energy: 1.625 local terms energy: -184.934524 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -659.740323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.740323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.740323 (E_RNA) where: Base-Base interactions energy: -466.410 where: short stacking energy: -188.561 Base-Backbone interact. energy: -0.283 local terms energy: -193.047336 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -56.156 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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -573.849481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849481 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.102 local terms energy: -181.813612 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -54.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -464.008430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.008430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.008430 (E_RNA) where: Base-Base interactions energy: -309.233 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.335 local terms energy: -154.440256 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -423.644287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.644287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.644287 (E_RNA) where: Base-Base interactions energy: -279.090 where: short stacking energy: -125.451 Base-Backbone interact. energy: 4.214 local terms energy: -148.768228 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -293.433267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.433267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.433267 (E_RNA) where: Base-Base interactions energy: -178.325 where: short stacking energy: -89.994 Base-Backbone interact. energy: 0.482 local terms energy: -115.590719 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -7.332 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: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -152.760405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.760405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.760405 (E_RNA) where: Base-Base interactions energy: -40.955 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.789 local terms energy: -111.016411 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: 10.350 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: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -700.268992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.268992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.268992 (E_RNA) where: Base-Base interactions energy: -493.101 where: short stacking energy: -211.224 Base-Backbone interact. energy: -0.136 local terms energy: -207.031974 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -61.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -689.357769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.357769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.357769 (E_RNA) where: Base-Base interactions energy: -481.607 where: short stacking energy: -196.904 Base-Backbone interact. energy: -0.723 local terms energy: -207.027960 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -64.957 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -688.404555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.404555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.404555 (E_RNA) where: Base-Base interactions energy: -492.238 where: short stacking energy: -198.834 Base-Backbone interact. energy: -0.641 local terms energy: -195.526375 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -60.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -666.505425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.505425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.505425 (E_RNA) where: Base-Base interactions energy: -471.581 where: short stacking energy: -183.431 Base-Backbone interact. energy: -1.510 local terms energy: -193.414752 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -57.077 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -648.201376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.201376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.201376 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -186.587 Base-Backbone interact. energy: -0.233 local terms energy: -189.404393 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -60.444 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -552.696103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.696103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696103 (E_RNA) where: Base-Base interactions energy: -386.619 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.544 local terms energy: -165.533355 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -48.021 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -511.840517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.840517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.840517 (E_RNA) where: Base-Base interactions energy: -346.793 where: short stacking energy: -151.799 Base-Backbone interact. energy: -1.261 local terms energy: -163.786477 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -462.888350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.888350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.888350 (E_RNA) where: Base-Base interactions energy: -297.264 where: short stacking energy: -127.874 Base-Backbone interact. energy: -2.371 local terms energy: -163.253798 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -270.868595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.868595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.868595 (E_RNA) where: Base-Base interactions energy: -142.629 where: short stacking energy: -80.511 Base-Backbone interact. energy: 0.466 local terms energy: -128.705894 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -181.193413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.193413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.193413 (E_RNA) where: Base-Base interactions energy: -70.201 where: short stacking energy: -54.020 Base-Backbone interact. energy: -1.349 local terms energy: -109.643954 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: 11.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -698.437176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.437176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.437176 (E_RNA) where: Base-Base interactions energy: -504.373 where: short stacking energy: -204.647 Base-Backbone interact. energy: -0.128 local terms energy: -193.936761 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -58.073 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: 284 Temperature: 0.950000 Total energy: -689.792246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.792246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.792246 (E_RNA) where: Base-Base interactions energy: -486.419 where: short stacking energy: -209.519 Base-Backbone interact. energy: -0.334 local terms energy: -203.039839 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -67.053 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: 284 Temperature: 1.000000 Total energy: -686.440471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.440471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.440471 (E_RNA) where: Base-Base interactions energy: -484.038 where: short stacking energy: -205.525 Base-Backbone interact. energy: -0.310 local terms energy: -202.092400 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -65.072 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -659.649613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.649613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.649613 (E_RNA) where: Base-Base interactions energy: -466.668 where: short stacking energy: -180.210 Base-Backbone interact. energy: -0.491 local terms energy: -192.490095 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -59.033 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -650.070731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.070731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.070731 (E_RNA) where: Base-Base interactions energy: -457.202 where: short stacking energy: -193.383 Base-Backbone interact. energy: -0.083 local terms energy: -192.785800 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -58.799 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -586.260984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260984 (E_RNA) where: Base-Base interactions energy: -398.526 where: short stacking energy: -164.669 Base-Backbone interact. energy: 0.833 local terms energy: -188.567957 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -519.844173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.844173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.844173 (E_RNA) where: Base-Base interactions energy: -346.373 where: short stacking energy: -163.240 Base-Backbone interact. energy: 0.175 local terms energy: -173.645928 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -408.495493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.495493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.495493 (E_RNA) where: Base-Base interactions energy: -269.115 where: short stacking energy: -120.661 Base-Backbone interact. energy: 0.478 local terms energy: -139.858328 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -29.010 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: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -300.628282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.628282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.628282 (E_RNA) where: Base-Base interactions energy: -163.739 where: short stacking energy: -87.592 Base-Backbone interact. energy: -0.621 local terms energy: -136.267517 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -176.142777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.142777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.142777 (E_RNA) where: Base-Base interactions energy: -67.896 where: short stacking energy: -57.205 Base-Backbone interact. energy: -0.209 local terms energy: -108.038668 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: 3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -697.738338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.738338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.738338 (E_RNA) where: Base-Base interactions energy: -477.386 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.032 local terms energy: -220.320637 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -59.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -696.188341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.188341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.188341 (E_RNA) where: Base-Base interactions energy: -484.565 where: short stacking energy: -203.967 Base-Backbone interact. energy: -1.956 local terms energy: -209.667546 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -689.309325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.309325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.309325 (E_RNA) where: Base-Base interactions energy: -479.822 where: short stacking energy: -199.706 Base-Backbone interact. energy: -0.800 local terms energy: -208.687527 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -60.728 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -663.874526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.874526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.874526 (E_RNA) where: Base-Base interactions energy: -466.744 where: short stacking energy: -189.631 Base-Backbone interact. energy: -0.029 local terms energy: -197.101411 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -56.000 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -664.434876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.434876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.434876 (E_RNA) where: Base-Base interactions energy: -473.967 where: short stacking energy: -185.148 Base-Backbone interact. energy: -0.183 local terms energy: -190.285238 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -55.551 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -519.503522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.503522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.503522 (E_RNA) where: Base-Base interactions energy: -346.811 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.029 local terms energy: -172.663436 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -557.108616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.108616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108616 (E_RNA) where: Base-Base interactions energy: -382.528 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.237 local terms energy: -174.343027 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -54.868 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -417.626566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.626566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.626566 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -103.090 Base-Backbone interact. energy: -1.948 local terms energy: -144.702890 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -21.190 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -302.010751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.010751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.010751 (E_RNA) where: Base-Base interactions energy: -166.354 where: short stacking energy: -96.458 Base-Backbone interact. energy: -1.008 local terms energy: -134.648025 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -18.401 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -171.570530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.570530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.570530 (E_RNA) where: Base-Base interactions energy: -86.324 where: short stacking energy: -51.238 Base-Backbone interact. energy: 2.206 local terms energy: -87.453399 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: 7.952 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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -703.674618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.674618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.674618 (E_RNA) where: Base-Base interactions energy: -492.442 where: short stacking energy: -203.096 Base-Backbone interact. energy: -1.215 local terms energy: -210.018127 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -706.176108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.176108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.176108 (E_RNA) where: Base-Base interactions energy: -493.943 where: short stacking energy: -202.180 Base-Backbone interact. energy: -0.657 local terms energy: -211.576571 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -62.794 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -677.937174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.937174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.937174 (E_RNA) where: Base-Base interactions energy: -475.492 where: short stacking energy: -191.042 Base-Backbone interact. energy: 0.392 local terms energy: -202.837216 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -67.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -676.009911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.009911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.009911 (E_RNA) where: Base-Base interactions energy: -481.198 where: short stacking energy: -196.879 Base-Backbone interact. energy: -0.715 local terms energy: -194.097074 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -648.499905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.499905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.499905 (E_RNA) where: Base-Base interactions energy: -464.606 where: short stacking energy: -184.768 Base-Backbone interact. energy: -0.144 local terms energy: -183.750103 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -513.976050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.976050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.976050 (E_RNA) where: Base-Base interactions energy: -345.009 where: short stacking energy: -157.867 Base-Backbone interact. energy: -2.666 local terms energy: -166.300729 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -566.267273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.267273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267273 (E_RNA) where: Base-Base interactions energy: -390.018 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.589 local terms energy: -175.659696 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.804 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -476.843600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.843600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.843600 (E_RNA) where: Base-Base interactions energy: -325.113 where: short stacking energy: -135.231 Base-Backbone interact. energy: 0.950 local terms energy: -152.680667 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -261.221827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.221827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.221827 (E_RNA) where: Base-Base interactions energy: -136.354 where: short stacking energy: -66.995 Base-Backbone interact. energy: -1.632 local terms energy: -123.236301 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -169.140118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.140118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.140118 (E_RNA) where: Base-Base interactions energy: -72.727 where: short stacking energy: -49.871 Base-Backbone interact. energy: -1.415 local terms energy: -94.998413 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: 3.953 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)